FMO DATABASE

FMODB ID: 89M3Y

Calculation Name: 4H89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H89

Chain ID: A

ChEMBL ID:

UniProt ID: D2Q3N2

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1622375.36223
FMO2-HF: Nuclear repulsion	1558031.145081
FMO2-HF: Total energy	-64344.217149
FMO2-MP2: Total energy	-64531.371047

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:SER)

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

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.
-13.424	-7.834	3.949	-3.732	-5.807	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.008

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	GLU	-1	-0.887	-0.953	2.330	-9.862	-6.684	2.981	-2.558	-3.601	-0.025
4	A	5	ALA	0	-0.018	-0.004	2.875	0.413	2.020	0.959	-0.917	-1.649	0.004
5	A	6	LEU	0	-0.068	-0.012	4.310	-0.479	-0.179	0.001	-0.050	-0.251	0.000
6	A	7	GLN	0	0.003	0.006	6.022	-0.207	-0.207	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.026	-0.019	9.612	0.102	0.102	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.769	0.857	12.438	-0.304	-0.304	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.790	-0.880	15.503	0.150	0.150	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.027	-0.006	18.248	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.900	-0.950	18.285	0.163	0.163	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.927	-0.977	21.186	0.138	0.138	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.030	-0.023	20.936	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.721	-0.827	17.138	0.279	0.279	0.000	0.000	0.000	0.000
15	A	16	TRP	0	0.009	0.001	19.136	0.023	0.023	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.027	-0.027	21.379	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.000	0.005	16.281	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.015	-0.006	17.710	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.021	0.009	19.102	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.026	0.001	18.839	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.021	0.009	14.570	0.010	0.010	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.031	0.009	19.768	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.800	0.872	23.262	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.803	-0.893	18.080	0.402	0.402	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.047	-0.021	20.272	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.032	-0.009	23.875	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.039	-0.014	26.030	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.043	-0.011	24.287	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.043	0.021	26.391	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.878	-0.930	24.492	0.204	0.204	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.080	-0.058	22.118	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.005	-0.007	22.315	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.002	0.008	27.362	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.014	-0.013	24.904	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.861	-0.927	31.093	0.099	0.099	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.008	-0.016	31.698	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.963	-0.989	32.248	0.097	0.097	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.046	0.003	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.034	-0.013	32.130	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.782	-0.894	28.074	0.149	0.149	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.897	-0.933	28.703	0.113	0.113	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.013	0.030	31.075	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.031	0.018	27.008	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.955	0.984	26.237	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.062	-0.051	27.405	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.044	-0.010	28.774	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.041	-0.025	19.863	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.016	0.000	21.834	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.024	-0.022	25.352	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.004	0.016	27.355	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.034	-0.009	30.211	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.022	-0.002	31.211	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.002	-0.008	31.129	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.043	0.008	32.660	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.018	-0.037	30.517	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.005	-0.022	27.806	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.723	0.823	18.537	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.016	-0.006	20.774	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.013	0.008	16.762	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.024	0.019	14.129	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.005	-0.003	9.830	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.011	0.009	9.354	0.058	0.058	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.753	-0.866	4.890	1.363	1.363	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.017	-0.007	5.674	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.948	-0.960	7.387	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.009	-0.001	9.653	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.062	-0.040	9.126	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.006	-0.001	9.985	0.141	0.141	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.038	-0.019	6.155	0.074	0.074	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.007	-0.024	10.819	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.039	-0.017	13.581	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.006	-0.003	16.494	0.012	0.012	0.000	0.000	0.000	0.000
73	A	74	ASN	0	0.052	0.044	19.157	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.028	0.003	19.501	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.049	0.030	24.716	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.011	-0.002	28.470	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.041	-0.010	31.547	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.869	0.927	32.493	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.069	0.037	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.047	0.007	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.017	-0.006	39.768	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.006	-0.008	38.211	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.001	0.013	35.383	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.017	0.008	34.023	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.051	-0.024	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.086	0.052	27.568	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.073	-0.070	27.581	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.047	0.020	22.631	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.052	-0.013	23.083	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.006	0.002	17.684	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.013	0.010	17.717	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.012	-0.004	11.879	0.036	0.036	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.061	0.050	12.908	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.008	-0.016	13.860	0.096	0.096	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.033	-0.018	12.461	0.040	0.040	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.009	-0.001	9.422	0.204	0.204	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.829	0.902	9.685	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.006	0.008	10.452	0.114	0.114	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.846	0.910	3.229	-4.838	-4.333	0.008	-0.207	-0.306	0.002
100	A	101	GLY	0	0.003	-0.003	6.598	0.076	0.076	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.032	0.017	7.968	-0.326	-0.326	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.053	0.026	10.098	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.964	0.985	9.759	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.025	-0.003	9.912	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.037	0.017	12.075	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.048	-0.023	14.835	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.071	-0.050	14.818	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.738	-0.851	15.847	0.103	0.103	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.024	0.000	17.488	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.003	-0.014	19.561	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.849	-0.917	18.359	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.104	-0.054	21.410	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.031	0.001	23.066	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.012	-0.012	24.855	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.827	0.911	19.813	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.838	-0.894	26.616	0.059	0.059	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.022	0.003	29.009	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.067	-0.024	28.576	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.913	0.943	30.796	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.062	-0.034	30.172	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.031	0.037	24.228	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.001	-0.007	28.391	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.012	0.028	22.922	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.005	-0.027	28.620	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.041	0.026	29.970	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.028	-0.004	25.210	0.011	0.011	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.031	0.030	27.425	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.846	-0.914	27.276	0.110	0.110	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.051	0.016	27.533	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.022	0.002	21.977	0.031	0.031	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.001	-0.024	23.306	0.014	0.014	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.012	0.007	17.244	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.036	0.028	19.363	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.027	0.018	20.561	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.950	0.964	20.824	-0.145	-0.145	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.002	0.018	15.058	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	138	TRP	0	0.064	0.025	17.661	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.022	-0.014	21.298	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.104	-0.058	17.726	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.030	0.020	16.081	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.002	-0.001	20.110	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.017	-0.007	22.219	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.912	0.950	25.617	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.029	0.020	28.534	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.082	-0.046	30.836	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.024	-0.001	34.029	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.000	0.005	33.648	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.017	0.026	35.446	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.024	0.004	36.512	0.006	0.006	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.926	-0.978	37.642	0.067	0.067	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.043	-0.010	36.164	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.017	-0.013	29.668	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.025	-0.014	34.242	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.029	0.012	27.200	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.013	0.001	29.969	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.113	-0.053	30.725	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.016	-0.023	27.930	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.029	0.040	33.275	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.016	-0.013	34.950	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.012	-0.004	31.687	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.006	-0.012	34.303	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.052	-0.012	31.102	0.011	0.011	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.046	-0.040	28.103	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.031	0.031	30.880	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.039	-0.024	25.159	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.016	-0.015	29.194	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.925	0.970	22.482	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.009	0.008	28.100	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.002	0.006	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000

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