FMO DATABASE

FMODB ID: 82Q6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1139855.852089
FMO2-HF: Nuclear repulsion	1088421.191698
FMO2-HF: Total energy	-51434.660391
FMO2-MP2: Total energy	-51586.186395

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.
-1.444	1.589	0.89	-1.393	-2.531	-0.001

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 : 0.009 / q_NPA : -0.004

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	0.014	-0.006	2.610	-4.682	-1.767	0.891	-1.382	-2.424	-0.001
4	A	9	PRO	0	-0.024	0.002	4.961	1.113	1.231	-0.001	-0.011	-0.107	0.000
5	A	10	ASN	0	0.036	0.011	8.431	-0.381	-0.381	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.960	0.976	11.559	1.122	1.122	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.004	-0.005	12.667	0.142	0.142	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.017	0.019	15.782	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.055	-0.028	19.112	0.036	0.036	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.012	-0.021	21.801	0.000	0.000	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.882	0.930	25.460	0.245	0.245	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.019	0.028	27.725	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.835	0.896	23.396	0.319	0.319	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.046	-0.018	22.927	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.006	-0.016	23.913	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.025	0.005	24.366	0.025	0.025	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.014	0.011	25.157	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.052	0.017	20.894	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.023	-0.011	23.853	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.024	-0.007	25.975	0.021	0.021	0.000	0.000	0.000	0.000
21	A	26	TYR	0	-0.058	-0.049	23.280	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.060	0.038	24.311	0.031	0.031	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.825	-0.891	24.397	-0.294	-0.294	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.948	0.957	19.369	0.373	0.373	0.000	0.000	0.000	0.000
25	A	30	PHE	0	-0.013	-0.002	22.062	0.011	0.011	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.001	0.011	27.821	0.017	0.017	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.048	0.045	29.203	0.014	0.014	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.049	0.034	30.526	0.009	0.009	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.024	-0.021	28.931	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.018	0.004	27.807	0.018	0.018	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.020	0.003	28.155	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.881	0.944	21.095	0.536	0.536	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.931	0.971	26.313	0.311	0.311	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.878	0.902	29.010	0.196	0.196	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.020	-0.007	30.790	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.030	0.024	34.410	0.013	0.013	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.929	0.981	37.891	0.131	0.131	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.925	0.954	40.982	0.147	0.147	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.001	0.001	34.914	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	45	GLN	0	-0.044	-0.023	38.351	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	46	PHE	0	-0.010	-0.019	31.767	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.042	0.017	35.455	0.015	0.015	0.000	0.000	0.000	0.000
43	A	48	PRO	0	0.003	-0.003	36.113	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.018	0.003	36.034	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.855	-0.900	33.839	-0.259	-0.259	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.042	0.008	35.993	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.006	0.011	37.223	0.005	0.005	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.013	0.014	40.380	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.016	-0.012	44.008	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.870	0.879	46.583	0.102	0.102	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.002	0.028	48.763	0.003	0.003	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.016	-0.007	50.065	0.002	0.002	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.841	-0.905	47.694	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.062	0.002	44.214	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.873	0.909	40.212	0.134	0.134	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.868	-0.931	43.894	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	62	CYS	0	-0.108	-0.049	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.002	-0.028	38.535	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.001	0.002	40.122	0.008	0.008	0.000	0.000	0.000	0.000
60	A	65	HIS	0	0.005	-0.001	42.383	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.004	0.011	40.639	0.003	0.003	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.904	0.978	44.760	0.099	0.099	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.000	0.006	44.203	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	84	LEU	0	-0.018	-0.012	47.569	0.002	0.002	0.000	0.000	0.000	0.000
65	A	85	TRP	0	0.048	0.018	46.263	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	86	PHE	0	-0.002	-0.007	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.766	-0.810	40.164	-0.136	-0.136	0.000	0.000	0.000	0.000
68	A	88	LEU	0	-0.005	-0.015	36.767	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	89	SER	0	0.004	-0.032	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.791	-0.862	33.181	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.733	-0.862	27.613	-0.302	-0.302	0.000	0.000	0.000	0.000
72	A	92	THR	0	-0.083	-0.068	28.979	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	93	LEU	0	0.011	0.012	30.699	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	94	CYS	0	-0.070	-0.016	33.381	0.006	0.006	0.000	0.000	0.000	0.000
75	A	95	ASN	0	-0.055	-0.046	31.019	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	96	TRP	0	0.048	0.001	28.698	0.016	0.016	0.000	0.000	0.000	0.000
77	A	97	MET	0	-0.075	-0.007	30.416	0.008	0.008	0.000	0.000	0.000	0.000
78	A	98	MET	0	0.014	0.023	32.257	0.009	0.009	0.000	0.000	0.000	0.000
79	A	99	PHE	0	-0.048	-0.023	28.040	0.005	0.005	0.000	0.000	0.000	0.000
80	A	100	VAL	0	-0.078	-0.034	32.587	0.000	0.000	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.861	0.908	33.512	0.182	0.182	0.000	0.000	0.000	0.000
82	A	102	PRO	0	0.042	0.019	37.310	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	103	ALA	0	-0.047	-0.022	40.944	0.001	0.001	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.017	-0.020	42.283	0.005	0.005	0.000	0.000	0.000	0.000
85	A	105	ASN	0	0.002	0.006	44.155	0.005	0.005	0.000	0.000	0.000	0.000
86	A	106	HIS	0	0.103	0.043	45.039	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	107	LEU	0	-0.016	0.002	44.987	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.781	-0.895	40.334	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	109	GLN	0	-0.037	-0.002	40.373	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	110	ASN	0	-0.049	-0.045	36.604	0.002	0.002	0.000	0.000	0.000	0.000
91	A	111	LEU	0	0.000	0.006	36.098	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.011	-0.009	40.678	0.009	0.009	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.027	0.009	42.412	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	114	TYR	0	-0.018	-0.026	42.758	0.009	0.009	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.011	0.008	44.457	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	116	TYR	0	-0.056	-0.023	44.388	0.002	0.002	0.000	0.000	0.000	0.000
97	A	117	GLY	0	0.068	0.044	45.543	0.003	0.003	0.000	0.000	0.000	0.000
98	A	118	HIS	0	-0.019	-0.009	45.203	0.006	0.006	0.000	0.000	0.000	0.000
99	A	119	HIS	0	0.034	0.011	40.932	0.000	0.000	0.000	0.000	0.000	0.000
100	A	120	VAL	0	0.040	0.016	41.873	0.005	0.005	0.000	0.000	0.000	0.000
101	A	121	TYR	0	0.007	0.012	39.068	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	122	TYR	0	0.043	0.010	36.274	0.013	0.013	0.000	0.000	0.000	0.000
103	A	123	THR	0	-0.036	-0.016	39.271	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	124	THR	0	0.006	0.008	37.128	0.010	0.010	0.000	0.000	0.000	0.000
105	A	125	ILE	0	0.024	0.013	40.269	0.005	0.005	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.783	0.878	40.986	0.141	0.141	0.000	0.000	0.000	0.000
107	A	127	ASN	0	0.011	0.001	38.798	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	128	VAL	0	-0.008	0.006	34.153	0.007	0.007	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.729	-0.836	34.474	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	130	PRO	0	0.002	-0.003	28.918	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.802	0.911	27.405	0.274	0.274	0.000	0.000	0.000	0.000
112	A	132	GLN	0	0.057	0.039	30.165	0.013	0.013	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.811	-0.905	32.357	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	134	LEU	0	-0.055	-0.028	32.261	0.011	0.011	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.868	0.934	35.020	0.146	0.146	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.011	-0.002	38.311	0.004	0.004	0.000	0.000	0.000	0.000
117	A	137	TRP	0	0.070	0.029	40.914	0.003	0.003	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.021	-0.023	44.578	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.003	0.002	47.155	0.003	0.003	0.000	0.000	0.000	0.000
120	A	140	ALA	0	0.018	0.001	48.632	0.002	0.002	0.000	0.000	0.000	0.000
121	A	141	SER	0	0.060	0.029	52.260	0.001	0.001	0.000	0.000	0.000	0.000
122	A	142	TYR	0	-0.037	-0.042	45.577	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.022	-0.026	50.680	0.000	0.000	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.955	-0.960	51.881	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	145	PHE	0	-0.002	0.008	50.116	0.002	0.002	0.000	0.000	0.000	0.000
126	A	146	VAL	0	-0.024	-0.004	48.710	0.002	0.002	0.000	0.000	0.000	0.000

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