FMO DATABASE

FMODB ID: 1493Z

Calculation Name: 3IHX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IHX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NQV6

Base Structure: X-ray

Registration Date: 2023-03-14

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1138426.953696
FMO2-HF: Nuclear repulsion	1086993.275466
FMO2-HF: Total energy	-51433.67823
FMO2-MP2: Total energy	-51585.27606

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:6:HIS)

Summations of interaction energy for fragment #1(A:6:HIS)

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.
0.633	2.596	0.047	-0.838	-1.172	0.002

Interaction energy analysis for fragmet #1(A:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.013

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

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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	8	ILE	0	0.035	0.004	3.184	-2.084	-0.121	0.047	-0.838	-1.172	0.002
4	A	9	PRO	0	-0.039	0.008	5.659	0.707	0.707	0.000	0.000	0.000	0.000
5	A	10	ASN	0	0.043	0.009	9.377	-0.254	-0.254	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.965	0.981	12.393	0.944	0.944	0.000	0.000	0.000	0.000
7	A	12	PRO	0	-0.014	-0.010	13.483	0.113	0.113	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.026	0.016	16.630	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.048	-0.018	19.801	0.037	0.037	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.035	0.003	22.497	0.000	0.000	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.960	0.985	25.938	0.219	0.219	0.000	0.000	0.000	0.000
12	A	17	ALA	0	-0.014	0.001	27.807	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.847	0.912	24.625	0.302	0.302	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.014	-0.004	23.314	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.046	-0.002	24.406	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.000	0.010	24.857	0.023	0.023	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.033	0.017	25.605	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.055	0.025	20.693	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.028	-0.019	24.032	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.043	-0.022	26.416	0.020	0.020	0.000	0.000	0.000	0.000
21	A	26	TYR	0	-0.050	-0.039	23.699	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.068	0.040	25.107	0.026	0.026	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.852	-0.932	24.843	-0.302	-0.302	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.937	0.951	20.363	0.348	0.348	0.000	0.000	0.000	0.000
25	A	30	PHE	0	0.000	-0.003	22.563	0.010	0.010	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.003	0.015	28.067	0.018	0.018	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.025	0.027	30.002	0.017	0.017	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.041	0.015	31.508	0.002	0.002	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.015	-0.010	29.380	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.023	0.022	28.522	0.017	0.017	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.037	0.013	29.054	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.880	0.950	21.244	0.506	0.506	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.958	0.978	26.579	0.294	0.294	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.866	0.898	29.100	0.193	0.193	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.023	-0.010	30.662	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.029	0.032	34.470	0.012	0.012	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.939	0.997	37.946	0.125	0.125	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.910	0.955	41.064	0.135	0.135	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.022	0.001	35.247	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	45	GLN	0	-0.015	-0.004	38.562	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	46	PHE	0	-0.015	-0.018	31.980	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.025	0.015	35.407	0.014	0.014	0.000	0.000	0.000	0.000
43	A	48	PRO	0	-0.019	-0.006	36.287	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.038	-0.008	36.639	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.979	-0.994	34.546	-0.223	-0.223	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.028	0.001	36.670	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	52	PRO	0	-0.022	0.003	37.977	0.006	0.006	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.041	0.011	41.144	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.035	-0.022	44.604	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.847	0.873	47.256	0.097	0.097	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.009	0.026	49.620	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.021	-0.002	50.882	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.868	-0.913	48.604	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.001	0.017	44.356	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.933	0.962	40.598	0.127	0.127	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.803	-0.898	44.535	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	62	CYS	0	-0.136	-0.063	38.766	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.039	-0.046	39.487	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.006	0.020	41.209	0.007	0.007	0.000	0.000	0.000	0.000
60	A	65	HIS	0	0.006	-0.005	43.042	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.004	-0.001	41.328	0.001	0.001	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.904	0.983	45.795	0.092	0.092	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.006	-0.004	44.783	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.020	-0.015	48.403	0.002	0.002	0.000	0.000	0.000	0.000
65	A	85	TRP	0	0.021	0.011	46.979	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	PHE	0	0.025	0.010	41.372	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.822	-0.864	40.886	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	88	LEU	0	-0.012	-0.033	37.554	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	89	SER	0	-0.013	-0.025	37.393	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.801	-0.847	33.825	-0.196	-0.196	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.737	-0.893	28.403	-0.277	-0.277	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.125	-0.105	29.613	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	93	LEU	0	-0.002	0.002	31.439	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	CYS	0	-0.035	0.013	33.807	0.010	0.010	0.000	0.000	0.000	0.000
75	A	95	ASN	0	-0.026	-0.027	31.448	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	96	TRP	0	0.053	0.013	29.192	0.012	0.012	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.013	0.013	30.966	0.004	0.004	0.000	0.000	0.000	0.000
78	A	98	MET	0	0.020	0.034	32.691	0.005	0.005	0.000	0.000	0.000	0.000
79	A	99	PHE	0	-0.072	-0.038	29.200	0.004	0.004	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.092	-0.049	33.262	0.000	0.000	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.875	0.937	34.095	0.186	0.186	0.000	0.000	0.000	0.000
82	A	102	PRO	0	0.008	0.004	37.790	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	103	ALA	0	-0.050	-0.027	41.517	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	GLN	0	0.002	-0.008	42.823	0.004	0.004	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.011	0.012	45.484	0.003	0.003	0.000	0.000	0.000	0.000
86	A	106	HIS	0	0.062	0.022	45.849	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	107	LEU	0	-0.064	-0.036	45.075	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.835	-0.916	40.994	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	109	GLN	0	-0.031	0.003	40.867	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	110	ASN	0	-0.041	-0.032	37.382	0.002	0.002	0.000	0.000	0.000	0.000
91	A	111	LEU	0	-0.024	-0.003	36.749	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	112	VAL	0	0.008	0.006	41.218	0.007	0.007	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.018	0.013	42.913	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	114	TYR	0	-0.036	-0.035	43.371	0.008	0.008	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.036	0.011	44.983	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	116	TYR	0	-0.057	-0.024	45.260	0.002	0.002	0.000	0.000	0.000	0.000
97	A	117	GLY	0	0.029	0.020	45.549	0.004	0.004	0.000	0.000	0.000	0.000
98	A	118	HIS	0	0.003	0.007	45.470	0.006	0.006	0.000	0.000	0.000	0.000
99	A	119	HIS	0	0.044	0.011	41.159	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	VAL	0	0.029	0.017	42.165	0.006	0.006	0.000	0.000	0.000	0.000
101	A	121	TYR	0	0.010	0.007	39.269	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	122	TYR	0	0.038	0.009	37.283	0.006	0.006	0.000	0.000	0.000	0.000
103	A	123	THR	0	-0.014	0.002	38.978	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	124	THR	0	0.020	0.006	37.137	0.008	0.008	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.009	-0.007	40.280	0.005	0.005	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.882	0.929	41.305	0.136	0.136	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.016	-0.007	38.960	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.021	0.006	34.749	0.007	0.007	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.773	-0.860	34.686	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	130	PRO	0	-0.018	-0.018	29.318	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.838	0.955	27.810	0.264	0.264	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.062	0.033	30.836	0.013	0.013	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.812	-0.913	33.157	-0.201	-0.201	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.067	-0.037	32.605	0.012	0.012	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.950	0.969	35.676	0.147	0.147	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.026	-0.008	38.847	0.006	0.006	0.000	0.000	0.000	0.000
117	A	137	TRP	0	0.089	0.025	41.268	0.003	0.003	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.016	-0.028	44.928	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.004	0.007	47.619	0.002	0.002	0.000	0.000	0.000	0.000
120	A	140	ALA	0	0.035	0.008	49.040	0.002	0.002	0.000	0.000	0.000	0.000
121	A	141	SER	0	0.049	0.024	52.461	0.001	0.001	0.000	0.000	0.000	0.000
122	A	142	TYR	0	-0.009	-0.014	46.696	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.034	-0.036	51.126	0.000	0.000	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.960	-0.958	52.372	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	145	PHE	0	-0.003	0.005	50.811	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	VAL	0	-0.005	0.008	49.314	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:HIS)