FMO DATABASE

FMODB ID: 9GR42

Calculation Name: 3C8I-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3C8I

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6NIK4

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	OptHSide
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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1044998.130585
FMO2-HF: Nuclear repulsion	996156.819378
FMO2-HF: Total energy	-48841.311207
FMO2-MP2: Total energy	-48983.589966

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:15:ASP)

Summations of interaction energy for fragment #1(A:15:ASP)

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.
20.113	24.176	0.332	-1.42	-2.972	0.006

Interaction energy analysis for fragmet #1(A:15:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.938 / q_NPA : -0.981

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	17	VAL	0	0.020	0.009	3.781	2.403	4.352	-0.017	-0.704	-1.227	0.004
4	A	18	PRO	0	-0.016	0.009	6.363	-3.849	-3.849	0.000	0.000	0.000	0.000
5	A	19	ALA	0	0.028	-0.009	10.025	0.465	0.465	0.000	0.000	0.000	0.000
6	A	20	MET	0	-0.025	0.002	11.952	-1.046	-1.046	0.000	0.000	0.000	0.000
7	A	21	ILE	0	-0.018	0.005	15.731	0.058	0.058	0.000	0.000	0.000	0.000
8	A	22	ALA	0	0.015	-0.004	18.205	-0.336	-0.336	0.000	0.000	0.000	0.000
9	A	23	GLU	-1	-0.785	-0.867	20.019	11.937	11.937	0.000	0.000	0.000	0.000
10	A	24	VAL	0	-0.041	-0.022	22.320	0.405	0.405	0.000	0.000	0.000	0.000
11	A	25	ASN	0	-0.030	-0.012	24.968	-0.705	-0.705	0.000	0.000	0.000	0.000
12	A	26	PRO	0	-0.009	-0.024	27.508	0.109	0.109	0.000	0.000	0.000	0.000
13	A	27	ARG	1	0.908	0.936	27.885	-9.661	-9.661	0.000	0.000	0.000	0.000
14	A	28	ASP	-1	-0.813	-0.873	23.369	12.051	12.051	0.000	0.000	0.000	0.000
15	A	29	MET	0	-0.016	0.000	19.002	-0.487	-0.487	0.000	0.000	0.000	0.000
16	A	30	VAL	0	0.032	0.029	17.966	0.372	0.372	0.000	0.000	0.000	0.000
17	A	31	VAL	0	-0.012	-0.003	13.766	-0.138	-0.138	0.000	0.000	0.000	0.000
18	A	32	MET	0	0.006	0.012	14.175	0.256	0.256	0.000	0.000	0.000	0.000
19	A	33	ALA	0	0.003	-0.005	8.825	0.122	0.122	0.000	0.000	0.000	0.000
20	A	34	LEU	0	-0.044	-0.010	10.146	-1.482	-1.482	0.000	0.000	0.000	0.000
21	A	35	VAL	0	0.031	0.003	6.439	4.284	4.284	0.000	0.000	0.000	0.000
22	A	36	ASN	0	0.061	0.022	4.656	-11.789	-11.663	-0.001	-0.007	-0.117	0.000
23	A	37	THR	0	-0.001	-0.033	5.839	4.870	4.870	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.004	0.006	8.005	-4.482	-4.482	0.000	0.000	0.000	0.000
25	A	39	VAL	0	-0.015	-0.005	6.760	4.910	4.910	0.000	0.000	0.000	0.000
26	A	40	ASP	-1	-0.844	-0.900	7.744	29.891	29.891	0.000	0.000	0.000	0.000
27	A	41	PRO	0	-0.031	-0.019	4.899	-0.252	-0.145	-0.001	-0.002	-0.103	0.000
28	A	42	THR	0	-0.092	-0.072	6.777	-0.901	-0.901	0.000	0.000	0.000	0.000
29	A	43	LEU	0	-0.027	0.006	9.960	-2.985	-2.985	0.000	0.000	0.000	0.000
30	A	44	PRO	0	-0.005	-0.016	10.046	2.179	2.179	0.000	0.000	0.000	0.000
31	A	45	PRO	0	-0.032	-0.018	8.087	0.045	0.045	0.000	0.000	0.000	0.000
32	A	46	ARG	1	0.860	0.946	9.163	-24.670	-24.670	0.000	0.000	0.000	0.000
33	A	47	TRP	0	-0.026	-0.017	7.491	1.964	1.964	0.000	0.000	0.000	0.000
34	A	48	ALA	0	0.030	0.024	10.442	-2.429	-2.429	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.030	-0.009	11.223	1.815	1.815	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.037	0.029	10.289	-0.773	-0.773	0.000	0.000	0.000	0.000
37	A	51	THR	0	-0.012	-0.008	12.350	0.205	0.205	0.000	0.000	0.000	0.000
38	A	52	ARG	1	0.898	0.942	11.137	-20.554	-20.554	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.034	-0.013	15.523	-0.185	-0.185	0.000	0.000	0.000	0.000
40	A	54	ILE	0	-0.010	-0.005	15.485	0.307	0.307	0.000	0.000	0.000	0.000
41	A	55	THR	0	0.026	0.005	18.910	-0.434	-0.434	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.001	-0.012	19.872	-0.422	-0.422	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.003	0.006	15.491	0.773	0.773	0.000	0.000	0.000	0.000
44	A	58	PRO	0	0.020	0.017	16.950	-0.490	-0.490	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.038	0.024	18.495	0.781	0.781	0.000	0.000	0.000	0.000
46	A	60	ILE	0	-0.078	-0.042	17.761	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.851	-0.935	21.575	12.194	12.194	0.000	0.000	0.000	0.000
48	A	62	GLY	0	-0.030	-0.030	25.286	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.872	-0.916	27.615	10.421	10.421	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.026	-0.020	22.592	0.073	0.073	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.899	0.983	22.852	-11.279	-11.279	0.000	0.000	0.000	0.000
52	A	66	LYS	1	0.907	0.942	23.358	-12.692	-12.692	0.000	0.000	0.000	0.000
53	A	67	VAL	0	0.036	0.010	22.221	0.591	0.591	0.000	0.000	0.000	0.000
54	A	68	GLY	0	0.003	-0.004	20.660	-0.460	-0.460	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.100	-0.066	18.922	0.300	0.300	0.000	0.000	0.000	0.000
56	A	70	ARG	1	0.826	0.903	15.449	-16.961	-16.961	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.014	-0.004	12.584	-0.721	-0.721	0.000	0.000	0.000	0.000
58	A	72	PRO	0	-0.017	0.016	9.893	1.415	1.415	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.012	-0.011	8.136	-1.883	-1.883	0.000	0.000	0.000	0.000
60	A	74	VAL	0	0.025	0.016	3.129	3.298	3.765	0.025	-0.188	-0.304	0.000
61	A	75	ALA	0	0.011	0.009	2.509	-7.033	-5.931	0.323	-0.430	-0.995	0.002
62	A	76	VAL	0	-0.027	-0.016	3.955	2.649	2.961	0.003	-0.089	-0.226	0.000
63	A	77	THR	0	0.028	0.023	5.279	-1.345	-1.345	0.000	0.000	0.000	0.000
64	A	78	GLY	0	-0.013	-0.013	7.810	-1.851	-1.851	0.000	0.000	0.000	0.000
65	A	79	GLN	0	-0.103	-0.064	11.585	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.829	0.888	11.734	-21.070	-21.070	0.000	0.000	0.000	0.000
67	A	81	SER	0	-0.070	-0.046	13.867	-1.606	-1.606	0.000	0.000	0.000	0.000
68	A	82	VAL	0	0.013	0.000	15.586	0.908	0.908	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.001	0.011	17.789	-1.021	-1.021	0.000	0.000	0.000	0.000
70	A	84	ASN	0	-0.058	-0.038	19.975	-0.267	-0.267	0.000	0.000	0.000	0.000
71	A	85	GLN	0	0.006	0.005	14.420	-0.537	-0.537	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.769	-0.844	13.494	21.096	21.096	0.000	0.000	0.000	0.000
73	A	87	SER	0	0.038	0.004	10.908	1.606	1.606	0.000	0.000	0.000	0.000
74	A	88	TRP	0	0.001	-0.017	6.206	-3.703	-3.703	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.833	-0.891	10.951	18.356	18.356	0.000	0.000	0.000	0.000
76	A	90	GLN	0	-0.026	-0.014	12.303	-0.413	-0.413	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.031	0.008	6.318	1.644	1.644	0.000	0.000	0.000	0.000
78	A	92	SER	0	0.004	0.008	8.723	-1.915	-1.915	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.014	0.023	7.811	2.106	2.106	0.000	0.000	0.000	0.000
80	A	94	MET	0	-0.021	-0.013	7.746	-3.346	-3.346	0.000	0.000	0.000	0.000
81	A	95	PRO	0	0.005	0.005	8.463	2.093	2.093	0.000	0.000	0.000	0.000
82	A	96	ILE	0	0.035	0.016	7.113	-0.692	-0.692	0.000	0.000	0.000	0.000
83	A	97	ALA	0	0.015	0.001	10.174	-0.875	-0.875	0.000	0.000	0.000	0.000
84	A	98	TRP	0	-0.081	-0.060	12.372	-0.721	-0.721	0.000	0.000	0.000	0.000
85	A	99	ALA	0	-0.045	0.003	10.990	-0.704	-0.704	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.016	-0.014	13.041	-1.372	-1.372	0.000	0.000	0.000	0.000
87	A	101	PRO	0	0.021	0.017	14.565	0.979	0.979	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.848	-0.918	16.781	15.257	15.257	0.000	0.000	0.000	0.000
89	A	103	SER	0	0.046	0.013	16.881	0.950	0.950	0.000	0.000	0.000	0.000
90	A	104	SER	0	0.002	0.000	17.864	0.323	0.323	0.000	0.000	0.000	0.000
91	A	105	VAL	0	-0.055	-0.025	12.035	1.061	1.061	0.000	0.000	0.000	0.000
92	A	106	ILE	0	0.012	0.010	12.955	1.729	1.729	0.000	0.000	0.000	0.000
93	A	107	ALA	0	0.034	0.014	13.908	0.886	0.886	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.957	0.980	12.334	-20.164	-20.164	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.010	0.025	9.471	1.269	1.269	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.788	-0.901	10.255	20.392	20.392	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.104	-0.045	12.738	0.018	0.018	0.000	0.000	0.000	0.000
98	A	112	THR	0	-0.050	-0.037	8.206	-0.484	-0.484	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.030	-0.003	7.852	2.109	2.109	0.000	0.000	0.000	0.000
100	A	114	PRO	0	0.022	0.015	8.826	-2.659	-2.659	0.000	0.000	0.000	0.000
101	A	115	SER	0	0.004	0.002	11.790	-0.503	-0.503	0.000	0.000	0.000	0.000
102	A	116	GLU	-1	-0.810	-0.914	13.795	21.649	21.649	0.000	0.000	0.000	0.000
103	A	117	GLN	0	0.021	0.018	7.449	0.824	0.824	0.000	0.000	0.000	0.000
104	A	118	TRP	0	0.021	0.008	12.208	-0.759	-0.759	0.000	0.000	0.000	0.000
105	A	119	THR	0	-0.045	-0.028	14.499	-1.398	-1.398	0.000	0.000	0.000	0.000
106	A	120	THR	0	-0.036	-0.030	14.331	-1.277	-1.277	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.002	0.015	12.434	-0.888	-0.888	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.022	-0.014	15.553	-1.323	-1.323	0.000	0.000	0.000	0.000
109	A	123	LYS	1	0.905	0.941	18.892	-14.792	-14.792	0.000	0.000	0.000	0.000
110	A	124	ASN	0	-0.021	-0.015	17.278	-1.211	-1.211	0.000	0.000	0.000	0.000
111	A	125	LEU	0	0.040	0.026	17.869	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	126	ASN	0	-0.033	-0.029	19.718	0.217	0.217	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.925	0.964	19.609	-15.959	-15.959	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.004	0.003	19.431	0.325	0.325	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.843	-0.917	20.856	12.393	12.393	0.000	0.000	0.000	0.000
116	A	130	GLN	0	0.015	0.006	21.746	0.126	0.126	0.000	0.000	0.000	0.000
117	A	131	VAL	0	-0.034	-0.014	15.987	0.160	0.160	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.812	0.880	19.168	-12.810	-12.810	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.945	-0.954	20.998	11.546	11.546	0.000	0.000	0.000	0.000
120	A	134	THR	0	-0.102	-0.048	18.480	0.035	0.035	0.000	0.000	0.000	0.000
121	A	135	LYS	1	0.934	0.957	19.924	-14.095	-14.095	0.000	0.000	0.000	0.000
122	A	136	PHE	0	-0.035	-0.042	15.437	-0.532	-0.532	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.883	-0.913	15.263	16.841	16.841	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.001	-0.018	10.967	1.661	1.661	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.024	-0.009	14.573	-0.984	-0.984	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.804	-0.882	13.245	22.978	22.978	0.000	0.000	0.000	0.000
127	A	141	LEU	0	-0.057	-0.030	14.010	-1.814	-1.814	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ASP)