FMO DATABASE

FMODB ID: 49LMN

Calculation Name: 4U64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U64

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZXA3

Base Structure: X-ray

Registration Date: 2023-06-22

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1070238.049947
FMO2-HF: Nuclear repulsion	1017867.401927
FMO2-HF: Total energy	-52370.64802
FMO2-MP2: Total energy	-52521.80135

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:22:THR)

Summations of interaction energy for fragment #1(A:22:THR)

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.
-3.502	1.286	1.821	-2.449	-4.161	-0.009

Interaction energy analysis for fragmet #1(A:22:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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	24	PHE	0	0.041	0.011	2.450	-4.546	0.227	1.822	-2.446	-4.150	-0.009
4	A	25	ILE	0	0.001	0.000	4.923	0.356	0.371	-0.001	-0.003	-0.011	0.000
5	A	26	THR	0	0.016	0.011	8.618	0.144	0.144	0.000	0.000	0.000	0.000
6	A	27	MET	0	0.090	0.039	11.099	0.080	0.080	0.000	0.000	0.000	0.000
7	A	28	ASN	0	0.003	-0.001	13.391	0.124	0.124	0.000	0.000	0.000	0.000
8	A	29	ASN	0	0.013	0.001	13.088	0.155	0.155	0.000	0.000	0.000	0.000
9	A	30	ALA	0	0.029	0.018	12.519	0.058	0.058	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.850	0.893	14.538	0.378	0.378	0.000	0.000	0.000	0.000
11	A	32	ASN	0	0.011	-0.005	17.884	0.082	0.082	0.000	0.000	0.000	0.000
12	A	33	PHE	0	0.016	0.023	16.816	0.035	0.035	0.000	0.000	0.000	0.000
13	A	34	PHE	0	0.034	0.008	15.716	0.045	0.045	0.000	0.000	0.000	0.000
14	A	35	ILE	0	-0.013	-0.001	20.394	0.033	0.033	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.029	0.022	22.384	0.001	0.001	0.000	0.000	0.000	0.000
16	A	37	GLN	0	-0.029	-0.020	21.542	0.049	0.049	0.000	0.000	0.000	0.000
17	A	38	LEU	0	-0.016	-0.016	22.781	0.024	0.024	0.000	0.000	0.000	0.000
18	A	39	GLU	-1	-0.922	-0.943	25.631	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	40	SER	0	-0.029	-0.031	25.979	0.015	0.015	0.000	0.000	0.000	0.000
20	A	41	ASN	0	0.078	0.051	26.456	0.017	0.017	0.000	0.000	0.000	0.000
21	A	42	ALA	0	-0.018	-0.008	28.463	0.015	0.015	0.000	0.000	0.000	0.000
22	A	43	GLN	0	-0.041	-0.033	31.313	0.007	0.007	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.886	-0.943	29.589	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	45	THR	0	-0.059	-0.040	31.248	0.014	0.014	0.000	0.000	0.000	0.000
25	A	46	ALA	0	-0.012	-0.009	33.792	0.009	0.009	0.000	0.000	0.000	0.000
26	A	47	THR	0	0.022	-0.007	36.152	0.007	0.007	0.000	0.000	0.000	0.000
27	A	48	SER	0	-0.010	0.000	35.361	0.006	0.006	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.012	-0.011	37.516	0.007	0.007	0.000	0.000	0.000	0.000
29	A	50	GLY	0	-0.009	-0.001	39.632	0.005	0.005	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.015	-0.011	40.272	0.004	0.004	0.000	0.000	0.000	0.000
31	A	52	SER	0	-0.039	-0.029	40.864	0.005	0.005	0.000	0.000	0.000	0.000
32	A	53	LEU	0	-0.023	-0.027	42.169	0.005	0.005	0.000	0.000	0.000	0.000
33	A	54	SER	0	-0.029	-0.013	45.165	0.003	0.003	0.000	0.000	0.000	0.000
34	A	55	GLN	0	0.070	0.021	47.909	0.001	0.001	0.000	0.000	0.000	0.000
35	A	56	SER	0	0.008	-0.005	47.892	0.002	0.002	0.000	0.000	0.000	0.000
36	A	57	LEU	0	0.023	0.006	47.770	0.002	0.002	0.000	0.000	0.000	0.000
37	A	58	ILE	0	-0.020	0.004	50.484	0.001	0.001	0.000	0.000	0.000	0.000
38	A	59	ASN	0	-0.046	-0.025	53.390	0.001	0.001	0.000	0.000	0.000	0.000
39	A	60	HIS	0	-0.091	-0.036	53.237	0.002	0.002	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.820	-0.883	51.077	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	62	VAL	0	0.021	-0.012	49.222	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.028	0.008	48.197	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	64	THR	0	-0.010	-0.029	46.778	0.001	0.001	0.000	0.000	0.000	0.000
44	A	65	MET	0	-0.032	-0.006	45.293	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.869	-0.935	43.730	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	67	SER	0	-0.031	-0.005	42.464	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	MET	0	-0.033	0.009	40.701	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	VAL	0	0.010	0.005	39.022	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.861	0.932	37.927	0.003	0.003	0.000	0.000	0.000	0.000
50	A	71	ALA	0	0.013	0.019	36.760	0.001	0.001	0.000	0.000	0.000	0.000
51	A	72	VAL	0	-0.029	-0.021	33.608	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	73	PHE	0	-0.011	-0.038	33.203	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	74	ASP	-1	-0.829	-0.915	33.536	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.863	0.950	29.330	0.063	0.063	0.000	0.000	0.000	0.000
55	A	76	GLY	0	0.026	0.018	28.832	0.002	0.002	0.000	0.000	0.000	0.000
56	A	77	TYR	0	-0.049	-0.022	25.455	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	78	PHE	0	-0.022	-0.018	28.259	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	79	SER	0	0.019	0.013	31.475	0.010	0.010	0.000	0.000	0.000	0.000
59	A	80	SER	0	-0.055	-0.048	33.399	0.008	0.008	0.000	0.000	0.000	0.000
60	A	81	ILE	0	0.020	0.021	35.003	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.900	0.960	38.316	0.069	0.069	0.000	0.000	0.000	0.000
62	A	83	VAL	0	0.052	0.033	41.845	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	84	GLN	0	0.001	0.006	44.516	0.004	0.004	0.000	0.000	0.000	0.000
64	A	85	ASP	-1	-0.790	-0.900	47.711	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.000	-0.022	50.126	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.900	0.959	51.800	0.036	0.036	0.000	0.000	0.000	0.000
67	A	88	GLY	0	0.038	0.037	49.541	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	89	LYS	1	0.889	0.956	49.996	0.032	0.032	0.000	0.000	0.000	0.000
69	A	90	VAL	0	0.009	-0.006	46.170	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	91	ILE	0	-0.076	-0.042	47.985	0.003	0.003	0.000	0.000	0.000	0.000
71	A	92	ILE	0	0.030	0.021	43.102	0.003	0.003	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.018	-0.019	41.724	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.847	0.932	38.677	0.031	0.031	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.957	0.957	37.778	0.040	0.040	0.000	0.000	0.000	0.000
75	A	96	GLN	0	-0.026	0.011	30.782	0.014	0.014	0.000	0.000	0.000	0.000
76	A	97	LEU	0	-0.035	-0.002	34.185	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.017	0.021	30.199	0.004	0.004	0.000	0.000	0.000	0.000
78	A	99	GLN	0	0.015	-0.015	30.233	0.007	0.007	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.926	-0.966	29.906	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.045	-0.035	25.904	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	102	ASP	-1	-0.952	-0.951	23.880	0.039	0.039	0.000	0.000	0.000	0.000
82	A	103	ILE	0	-0.039	-0.016	21.265	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	PRO	0	0.012	0.012	21.685	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	105	GLN	0	0.076	0.027	24.252	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	106	TRP	0	0.021	-0.001	18.776	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	107	PHE	0	0.048	0.026	16.530	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	108	VAL	0	0.030	0.015	21.741	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	109	ASN	0	-0.075	-0.062	24.037	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	110	LEU	0	-0.022	0.012	18.568	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	111	ILE	0	0.029	0.015	18.196	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.944	1.015	21.337	0.143	0.143	0.000	0.000	0.000	0.000
92	A	113	TRP	0	-0.008	-0.007	21.362	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	114	PRO	0	0.004	0.008	26.573	0.011	0.011	0.000	0.000	0.000	0.000
94	A	115	SER	0	-0.021	-0.020	29.278	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	116	THR	0	0.005	0.001	30.529	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.926	-0.967	32.568	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.862	0.946	31.943	0.143	0.143	0.000	0.000	0.000	0.000
98	A	119	SER	0	0.017	0.002	35.891	0.010	0.010	0.000	0.000	0.000	0.000
99	A	120	SER	0	0.021	0.018	38.875	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.024	-0.007	40.890	0.004	0.004	0.000	0.000	0.000	0.000
101	A	122	ILE	0	-0.011	0.001	44.210	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	123	MET	0	-0.019	-0.010	46.186	0.001	0.001	0.000	0.000	0.000	0.000
103	A	124	ASP	-1	-0.875	-0.916	48.703	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.036	0.012	51.230	0.001	0.001	0.000	0.000	0.000	0.000
105	A	126	TRP	0	-0.025	-0.025	50.878	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	127	MET	0	-0.038	-0.007	52.911	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	128	GLN	0	0.006	-0.011	49.632	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ALA	0	0.011	0.014	50.218	0.003	0.003	0.000	0.000	0.000	0.000
109	A	130	GLY	0	0.010	-0.012	48.545	0.003	0.003	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.051	-0.002	43.116	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	132	VAL	0	0.004	0.009	39.533	0.004	0.004	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.047	-0.026	39.192	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	134	VAL	0	0.012	0.010	33.241	0.006	0.006	0.000	0.000	0.000	0.000
114	A	135	ALA	0	0.043	0.035	33.845	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	136	SER	0	0.045	0.018	28.271	0.008	0.008	0.000	0.000	0.000	0.000
116	A	137	ASP	-1	-0.803	-0.900	28.593	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	138	PRO	0	0.008	-0.006	25.316	0.001	0.001	0.000	0.000	0.000	0.000
118	A	139	SER	0	-0.062	-0.047	24.224	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	140	TYR	0	0.028	0.021	23.131	0.007	0.007	0.000	0.000	0.000	0.000
120	A	141	VAL	0	-0.016	-0.014	19.091	0.008	0.008	0.000	0.000	0.000	0.000
121	A	142	TYR	0	0.006	0.008	19.533	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.088	0.035	19.493	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	144	SER	0	0.011	0.002	16.777	0.031	0.031	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.005	0.011	14.782	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	146	TRP	0	0.021	0.002	14.797	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	147	ARG	1	0.931	0.960	15.424	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	148	ASN	0	-0.077	-0.049	11.032	0.115	0.115	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.034	0.004	10.338	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	150	VAL	0	0.006	0.000	6.719	0.109	0.109	0.000	0.000	0.000	0.000
130	A	151	GLU	-1	-0.972	-0.975	10.060	-0.411	-0.411	0.000	0.000	0.000	0.000
131	A	152	MET	0	-0.044	-0.021	5.206	-0.116	-0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:THR)