FMO DATABASE

FMODB ID: 8J15Y

Calculation Name: 3IHX-A-Xray312

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1150177.182754
FMO2-HF: Nuclear repulsion	1098401.623728
FMO2-HF: Total energy	-51775.559026
FMO2-MP2: Total energy	-51928.244993

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
1.172	2.24	-0.005	-0.539	-0.524	-0.002

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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	7	PRO	0	0.005	0.017	3.859	0.703	1.771	-0.005	-0.539	-0.524	-0.002
4	A	8	ILE	0	0.037	0.005	6.480	-0.061	-0.061	0.000	0.000	0.000	0.000
5	A	9	PRO	0	-0.041	0.006	10.178	0.107	0.107	0.000	0.000	0.000	0.000
6	A	10	ASN	0	0.043	0.009	12.638	0.001	0.001	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.966	0.981	15.978	0.112	0.112	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.014	-0.011	18.719	0.019	0.019	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.026	0.017	21.274	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.049	-0.019	24.568	0.002	0.002	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.035	0.003	27.590	0.003	0.003	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.960	0.985	31.155	0.030	0.030	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.012	0.002	33.563	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.848	0.914	30.258	0.059	0.059	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.015	-0.004	29.377	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.046	-0.002	30.891	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.002	0.009	32.371	0.003	0.003	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.033	0.016	33.241	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.058	0.026	28.892	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	24	VAL	0	-0.029	-0.019	32.489	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.045	-0.022	34.644	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	TYR	0	-0.050	-0.040	31.282	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	27	ILE	0	0.068	0.040	32.274	0.004	0.004	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.852	-0.933	31.719	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.936	0.951	26.058	0.108	0.108	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.001	-0.003	28.510	0.002	0.002	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.003	0.015	33.921	0.004	0.004	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.026	0.027	36.094	0.005	0.005	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.039	0.014	37.738	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.015	-0.010	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.025	0.023	36.189	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.035	0.012	37.041	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.878	0.950	29.550	0.096	0.096	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.958	0.977	35.044	0.061	0.061	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.865	0.896	37.787	0.050	0.050	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.026	-0.011	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.030	0.032	43.109	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.943	0.999	46.673	0.031	0.031	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.907	0.955	49.742	0.030	0.030	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.021	0.001	43.790	0.000	0.000	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.012	-0.003	46.952	0.000	0.000	0.000	0.000	0.000	0.000
42	A	46	PHE	0	-0.013	-0.018	40.212	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.023	0.014	43.108	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.018	-0.005	43.758	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.035	-0.009	43.580	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.978	-0.992	41.115	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.024	-0.001	42.652	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.018	0.004	43.056	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.039	0.010	46.190	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.034	-0.022	49.396	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.864	0.882	52.085	0.014	0.014	0.000	0.000	0.000	0.000
52	A	56	GLY	0	-0.020	0.019	54.588	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.023	0.000	56.010	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.868	-0.914	52.611	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.002	0.016	49.606	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.932	0.961	44.491	0.023	0.023	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.801	-0.896	49.276	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	62	CYS	0	-0.136	-0.062	43.780	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	TYR	0	-0.040	-0.045	44.916	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	ILE	0	0.008	0.020	46.945	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.009	-0.003	49.048	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.002	0.000	47.907	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.881	0.970	52.102	0.017	0.017	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.002	-0.011	51.142	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	NME	0	-0.003	0.015	54.480	0.001	0.001	0.000	0.000	0.000	0.000
66	A	83	ACE	0	0.000	-0.010	59.152	0.000	0.000	0.000	0.000	0.000	0.000
67	A	84	LEU	0	-0.018	-0.014	53.459	0.000	0.000	0.000	0.000	0.000	0.000
68	A	85	TRP	0	0.023	0.019	52.628	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	86	PHE	0	0.027	0.011	47.186	0.000	0.000	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.814	-0.863	45.529	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	88	LEU	0	-0.014	-0.034	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	89	SER	0	-0.014	-0.025	42.589	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	90	ASP	-1	-0.803	-0.849	37.923	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.739	-0.894	33.347	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	92	THR	0	-0.120	-0.102	33.635	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	93	LEU	0	-0.003	0.002	35.882	0.001	0.001	0.000	0.000	0.000	0.000
77	A	94	CYS	0	-0.035	0.011	38.928	0.002	0.002	0.000	0.000	0.000	0.000
78	A	95	ASN	0	-0.023	-0.025	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	96	TRP	0	0.052	0.013	36.055	0.000	0.000	0.000	0.000	0.000	0.000
80	A	97	MET	0	-0.015	0.012	37.611	0.000	0.000	0.000	0.000	0.000	0.000
81	A	98	MET	0	0.023	0.036	38.651	0.000	0.000	0.000	0.000	0.000	0.000
82	A	99	PHE	0	-0.077	-0.040	34.812	0.000	0.000	0.000	0.000	0.000	0.000
83	A	100	VAL	0	-0.090	-0.049	39.603	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	101	ARG	1	0.876	0.937	40.370	0.048	0.048	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.005	0.003	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	103	ALA	0	-0.046	-0.026	48.164	0.000	0.000	0.000	0.000	0.000	0.000
87	A	104	GLN	0	-0.002	-0.010	49.602	0.001	0.001	0.000	0.000	0.000	0.000
88	A	105	ASN	0	0.012	0.012	52.419	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	HIS	0	0.063	0.023	53.126	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	107	LEU	0	-0.064	-0.035	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.835	-0.916	48.241	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	109	GLN	0	-0.035	0.002	48.387	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	110	ASN	0	-0.046	-0.034	45.207	0.001	0.001	0.000	0.000	0.000	0.000
94	A	111	LEU	0	-0.020	-0.001	44.438	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	112	VAL	0	0.010	0.007	49.064	0.001	0.001	0.000	0.000	0.000	0.000
96	A	113	ALA	0	0.019	0.013	50.180	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	114	TYR	0	-0.040	-0.036	51.443	0.001	0.001	0.000	0.000	0.000	0.000
98	A	115	GLN	0	0.036	0.011	52.329	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	116	TYR	0	-0.061	-0.025	52.929	0.000	0.000	0.000	0.000	0.000	0.000
100	A	117	GLY	0	0.031	0.020	52.887	0.001	0.001	0.000	0.000	0.000	0.000
101	A	118	HIS	0	0.007	0.009	52.120	0.001	0.001	0.000	0.000	0.000	0.000
102	A	119	HIS	0	0.044	0.011	47.817	0.000	0.000	0.000	0.000	0.000	0.000
103	A	120	VAL	0	0.028	0.016	49.216	0.001	0.001	0.000	0.000	0.000	0.000
104	A	121	TYR	0	0.010	0.007	46.945	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	122	TYR	0	0.037	0.009	44.671	0.000	0.000	0.000	0.000	0.000	0.000
106	A	123	THR	0	-0.013	0.003	46.912	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	124	THR	0	0.020	0.005	45.526	0.001	0.001	0.000	0.000	0.000	0.000
108	A	125	ILE	0	-0.008	-0.006	48.570	0.001	0.001	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.879	0.927	49.583	0.034	0.034	0.000	0.000	0.000	0.000
110	A	127	ASN	0	-0.017	-0.007	47.620	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	128	VAL	0	0.022	0.007	43.013	0.001	0.001	0.000	0.000	0.000	0.000
112	A	129	GLU	-1	-0.773	-0.860	43.168	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	130	PRO	0	-0.017	-0.017	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	131	LYS	1	0.844	0.958	35.057	0.072	0.072	0.000	0.000	0.000	0.000
115	A	132	GLN	0	0.061	0.033	38.746	0.002	0.002	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.810	-0.913	40.827	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.066	-0.036	40.420	0.003	0.003	0.000	0.000	0.000	0.000
118	A	135	LYS	1	0.948	0.968	43.317	0.038	0.038	0.000	0.000	0.000	0.000
119	A	136	VAL	0	-0.028	-0.008	46.169	0.001	0.001	0.000	0.000	0.000	0.000
120	A	137	TRP	0	0.091	0.025	48.552	0.001	0.001	0.000	0.000	0.000	0.000
121	A	138	TYR	0	-0.016	-0.028	52.115	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	139	ALA	0	-0.002	0.007	54.852	0.000	0.000	0.000	0.000	0.000	0.000
123	A	140	ALA	0	0.033	0.008	56.635	0.001	0.001	0.000	0.000	0.000	0.000
124	A	141	SER	0	0.048	0.024	60.102	0.000	0.000	0.000	0.000	0.000	0.000
125	A	142	TYR	0	-0.012	-0.016	53.510	0.000	0.000	0.000	0.000	0.000	0.000
126	A	143	ALA	0	-0.035	-0.037	58.348	0.000	0.000	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.957	-0.956	59.411	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.004	0.002	57.480	0.001	0.001	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.041	-0.022	55.943	0.001	0.001	0.000	0.000	0.000	0.000
130	A	147	NME	0	0.031	0.032	59.060	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )