FMO DATABASE

FMODB ID: K99R3

Calculation Name: 4AN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AN6

Chain ID: A

ChEMBL ID:

UniProt ID: F4ZZG4

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1841431.209817
FMO2-HF: Nuclear repulsion	1773744.836037
FMO2-HF: Total energy	-67686.37378
FMO2-MP2: Total energy	-67885.485696

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:TYR)

Summations of interaction energy for fragment #1(A:2:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.884	-3.78	3.514	-3.347	-6.269	-0.014

Interaction energy analysis for fragmet #1(A:2:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	VAL	0	-0.029	-0.009	3.391	-2.409	-0.436	0.032	-0.927	-1.077	0.001
4	A	5	HIS	0	-0.028	-0.012	5.032	0.160	0.160	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.796	-0.908	7.676	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.045	-0.053	11.109	0.022	0.022	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.976	-0.970	13.495	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.009	0.003	10.337	0.038	0.038	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.886	0.939	10.465	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.018	-0.005	8.617	-0.098	-0.098	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.010	0.013	8.854	0.111	0.111	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.010	-0.010	10.783	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.038	-0.033	12.421	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.029	-0.027	14.095	0.022	0.022	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.014	-0.013	17.203	0.021	0.021	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.053	0.029	17.307	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.052	-0.040	19.035	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.054	0.026	13.913	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.045	0.031	17.100	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.006	0.005	14.760	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.016	-0.013	15.824	0.026	0.026	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.050	0.027	15.938	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.062	-0.037	13.667	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.943	0.971	15.744	0.123	0.123	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.015	0.014	18.870	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.032	0.008	22.412	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.922	0.951	24.422	0.085	0.085	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.017	0.008	25.143	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.034	0.000	23.356	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.006	-0.026	20.495	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.040	-0.013	18.146	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.046	0.006	21.679	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.069	-0.024	24.791	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.032	-0.031	27.498	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.054	-0.050	30.412	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.825	-0.902	30.754	-0.100	-0.100	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.938	-0.974	32.774	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.697	-0.819	31.760	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.007	0.013	34.843	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.026	-0.013	38.346	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.108	-0.025	34.046	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.012	0.001	31.123	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.007	0.005	29.414	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.002	-0.001	27.100	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.025	0.000	20.901	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.014	-0.026	24.350	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.035	-0.009	22.258	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.021	0.021	24.511	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.042	0.023	26.805	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.027	-0.029	27.054	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.915	-0.957	28.784	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.033	0.019	29.511	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.005	0.014	24.687	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.038	-0.016	23.063	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.041	0.026	23.207	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.034	-0.027	23.285	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.003	0.002	20.546	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.028	-0.013	16.554	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.898	0.954	17.597	0.076	0.076	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.024	0.018	13.300	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.054	0.023	15.372	0.027	0.027	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.012	0.012	12.260	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.943	0.958	14.298	0.055	0.055	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.030	-0.001	11.675	0.032	0.032	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.953	0.980	13.598	-0.168	-0.168	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.008	-0.004	9.387	0.069	0.069	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.055	0.017	13.367	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.021	0.023	9.712	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.014	0.003	7.942	0.153	0.153	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.035	0.019	3.422	-1.055	-0.545	0.012	-0.167	-0.355	0.001
71	A	72	THR	0	0.018	-0.010	2.303	-5.272	-3.217	3.449	-1.922	-3.581	-0.018
72	A	73	ALA	0	-0.071	-0.033	4.093	0.235	0.464	-0.001	-0.021	-0.207	0.000
73	A	74	LEU	0	-0.052	-0.006	5.576	0.209	0.209	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.031	-0.012	8.624	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.012	-0.018	9.962	0.077	0.077	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.025	-0.032	13.507	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.015	0.011	14.312	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.928	-0.955	17.856	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.013	0.015	20.796	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.046	-0.011	21.531	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.000	0.007	24.263	0.010	0.010	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.021	-0.004	26.647	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.017	0.015	29.060	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.044	0.005	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.019	0.005	30.615	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.008	0.030	29.231	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.924	0.967	29.333	0.037	0.037	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.019	-0.003	24.923	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.077	0.042	25.732	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.907	0.946	21.413	0.088	0.088	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.006	-0.009	17.206	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.879	0.954	21.603	0.104	0.104	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.023	0.016	21.907	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.010	-0.013	24.529	0.005	0.005	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.034	-0.015	27.080	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.919	-0.927	28.109	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.063	-0.042	27.311	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.081	0.039	28.394	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.057	-0.055	27.043	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.976	-0.968	26.249	-0.192	-0.192	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.891	0.961	19.625	0.260	0.260	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.036	-0.026	23.710	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.014	-0.053	24.301	0.011	0.011	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.017	0.038	25.155	0.016	0.016	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.011	-0.007	24.323	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.044	-0.020	19.989	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.829	0.904	23.373	0.111	0.111	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.042	-0.022	24.233	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.048	-0.040	26.027	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.803	-0.912	26.717	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.961	-0.971	26.730	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	114	PHE	0	-0.005	-0.006	24.372	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.005	-0.007	23.531	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.010	-0.013	20.207	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.038	-0.007	18.965	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.001	0.003	15.337	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.035	0.029	15.266	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.024	0.026	14.036	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.000	-0.004	9.016	-0.146	-0.146	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.025	0.027	6.465	0.053	0.053	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.869	0.936	5.654	0.938	0.938	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.948	0.983	3.956	-2.851	-1.740	0.022	-0.291	-0.842	0.002
123	A	125	PHE	0	-0.034	-0.025	5.875	-0.279	-0.279	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.832	-0.902	9.022	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.967	-0.983	7.975	0.429	0.429	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.862	-0.927	8.801	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.008	-0.003	3.962	-0.012	0.214	0.000	-0.019	-0.207	0.000
128	A	130	LYS	1	0.874	0.926	8.903	0.745	0.745	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.006	0.002	9.795	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.014	0.006	11.090	0.016	0.016	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.030	0.010	13.507	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.139	-0.078	13.819	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.017	-0.002	16.510	0.021	0.021	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.882	0.941	19.887	0.124	0.124	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.038	0.061	22.743	0.006	0.006	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.836	-0.911	26.115	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.011	-0.018	27.244	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.008	-0.009	26.467	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.954	-0.978	22.091	-0.217	-0.217	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.884	0.928	17.966	0.169	0.169	0.000	0.000	0.000	0.000
141	A	143	LYS	1	1.045	1.028	18.340	0.243	0.243	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.024	0.014	15.841	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.772	-0.865	13.914	-0.526	-0.526	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.006	-0.003	15.419	0.047	0.047	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.063	0.018	16.717	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.022	0.001	19.447	0.009	0.009	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.939	0.986	22.542	0.117	0.117	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.021	-0.030	26.133	0.005	0.005	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.829	-0.931	28.798	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.833	-0.900	31.908	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.692	-0.803	30.944	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.766	0.885	32.739	0.071	0.071	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.083	-0.055	28.979	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.835	0.918	24.244	0.117	0.117	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.863	0.923	25.363	0.099	0.099	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.009	0.000	18.060	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.007	0.002	21.775	0.009	0.009	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.033	0.005	19.234	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.784	0.888	19.811	0.207	0.207	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.834	-0.936	17.130	-0.386	-0.386	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.021	0.003	18.114	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.878	-0.936	19.063	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.002	0.012	14.241	0.008	0.008	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.006	-0.002	16.356	0.033	0.033	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.777	0.882	12.778	0.040	0.040	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.019	-0.005	11.684	0.025	0.025	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.988	0.993	11.387	0.079	0.079	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.018	-0.003	8.744	0.005	0.005	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.994	1.015	13.092	0.082	0.082	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.957	0.981	15.542	0.068	0.068	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.080	-0.028	17.020	0.013	0.013	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.831	-0.916	20.394	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.998	-1.004	19.611	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:TYR)