FMO DATABASE

FMODB ID: NNQ4Q

Calculation Name: 4G6T-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: 4G6T

Chain ID: A

ChEMBL ID:
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UniProt ID: Q87UE6

Base Structure: X-ray

Registration Date: 2023-09-23

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1072532.481373
FMO2-HF: Nuclear repulsion	1020909.897387
FMO2-HF: Total energy	-51622.583986
FMO2-MP2: Total energy	-51769.458791

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:-2:PRO)

Summations of interaction energy for fragment #1(A:-2:PRO)

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.
-0.48	1.098	0.004	-0.568	-1.014	0.001

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.017

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	0	ASP	-1	-0.770	-0.853	3.722	-2.695	-1.220	0.005	-0.563	-0.917	0.001
4	A	1	MET	0	0.025	0.002	5.291	0.712	0.815	-0.001	-0.005	-0.097	0.000
5	A	2	SER	0	-0.024	-0.017	7.581	0.414	0.414	0.000	0.000	0.000	0.000
6	A	3	ASN	0	-0.018	-0.018	8.516	0.422	0.422	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.032	0.006	10.509	0.146	0.146	0.000	0.000	0.000	0.000
8	A	5	PHE	0	-0.021	0.009	12.965	0.088	0.088	0.000	0.000	0.000	0.000
9	A	6	TYR	0	0.059	0.018	14.469	0.080	0.080	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.891	0.930	15.970	0.206	0.206	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.015	-0.014	16.216	0.038	0.038	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.004	-0.005	18.802	0.031	0.031	0.000	0.000	0.000	0.000
13	A	10	LEU	0	0.014	0.015	20.830	0.023	0.023	0.000	0.000	0.000	0.000
14	A	11	ASP	-1	-0.810	-0.871	20.250	-0.133	-0.133	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.860	-0.922	23.211	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	13	PHE	0	-0.036	-0.033	25.030	0.012	0.012	0.000	0.000	0.000	0.000
17	A	14	SER	0	0.023	-0.005	25.650	0.013	0.013	0.000	0.000	0.000	0.000
18	A	15	ARG	1	0.879	0.922	22.817	0.142	0.142	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.031	-0.004	29.094	0.008	0.008	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.016	-0.011	30.627	0.002	0.002	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.980	-0.969	32.512	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	19	MET	0	-0.037	0.001	29.837	0.005	0.005	0.000	0.000	0.000	0.000
23	A	20	GLN	0	-0.017	-0.018	27.956	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	21	PRO	0	-0.035	-0.034	24.286	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.031	0.024	25.425	0.009	0.009	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.031	-0.032	20.683	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	24	PHE	0	-0.016	-0.013	18.009	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.755	-0.850	18.722	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.930	-0.976	15.805	0.023	0.023	0.000	0.000	0.000	0.000
30	A	27	HIS	0	-0.074	-0.032	15.861	0.008	0.008	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.013	0.009	17.149	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.114	-0.088	17.648	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	30	CYS	0	-0.002	-0.004	21.488	0.007	0.007	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.018	0.012	24.011	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	32	MET	0	0.000	-0.004	27.247	0.003	0.003	0.000	0.000	0.000	0.000
36	A	33	ILE	0	0.020	0.005	30.849	0.002	0.002	0.000	0.000	0.000	0.000
37	A	34	ILE	0	0.013	0.016	32.655	0.000	0.000	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.801	-0.910	36.618	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.099	-0.040	39.282	0.004	0.004	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.040	-0.025	39.698	0.004	0.004	0.000	0.000	0.000	0.000
41	A	38	PHE	0	0.020	0.009	36.779	0.001	0.001	0.000	0.000	0.000	0.000
42	A	39	ALA	0	0.007	0.014	33.538	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.008	-0.013	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.007	-0.020	25.224	0.005	0.005	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.017	-0.006	23.832	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	43	SER	0	-0.006	-0.015	20.806	0.005	0.005	0.000	0.000	0.000	0.000
47	A	44	CYS	0	0.004	0.009	16.706	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	45	ASP	-1	-0.762	-0.850	17.015	-0.278	-0.278	0.000	0.000	0.000	0.000
49	A	46	TYR	0	0.035	-0.010	12.390	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.020	-0.005	13.174	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.829	0.900	14.110	0.247	0.247	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.851	-0.898	14.632	-0.602	-0.602	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.837	0.918	17.150	0.256	0.256	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.006	0.006	19.460	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.053	-0.021	21.636	0.015	0.015	0.000	0.000	0.000	0.000
56	A	53	LEU	0	0.010	0.006	24.260	0.001	0.001	0.000	0.000	0.000	0.000
57	A	54	ILE	0	0.017	-0.005	25.224	0.002	0.002	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.061	0.020	29.216	0.002	0.002	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.003	0.015	32.515	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.016	-0.009	35.171	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.861	-0.909	38.311	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	59	PRO	0	0.028	0.025	41.156	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	HIS	0	0.045	0.023	44.162	0.002	0.002	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.867	0.912	46.942	0.018	0.018	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.886	-0.937	47.966	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.010	0.008	46.074	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	PRO	0	0.008	-0.002	47.438	0.000	0.000	0.000	0.000	0.000	0.000
68	A	65	GLN	0	0.053	0.011	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.007	-0.004	44.197	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	67	CYS	0	-0.002	0.004	45.535	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	68	LEU	0	0.051	0.036	41.334	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	LEU	0	-0.020	-0.010	39.980	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.024	-0.014	41.136	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.030	0.011	41.220	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.036	-0.027	36.969	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	73	LEU	0	-0.008	0.002	36.702	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	74	ASN	0	-0.010	0.001	37.310	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	PRO	0	0.016	0.012	33.172	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	76	LEU	0	-0.044	-0.021	35.348	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.055	-0.023	37.061	0.001	0.001	0.000	0.000	0.000	0.000
81	A	78	ASN	0	-0.046	-0.044	38.281	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.030	0.002	33.326	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	80	GLY	0	0.042	0.036	33.541	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	81	PRO	0	-0.008	-0.008	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.055	0.029	33.415	0.004	0.004	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.035	-0.010	34.659	0.002	0.002	0.000	0.000	0.000	0.000
87	A	84	GLY	0	0.008	-0.003	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.016	-0.004	34.846	0.002	0.002	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.785	-0.844	30.829	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.913	-0.966	33.095	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.801	0.884	27.090	0.040	0.040	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.037	-0.050	32.601	0.005	0.005	0.000	0.000	0.000	0.000
93	A	90	GLY	0	-0.016	0.003	34.814	0.002	0.002	0.000	0.000	0.000	0.000
94	A	91	LEU	0	-0.002	0.011	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	92	TYR	0	0.033	0.006	35.378	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	93	HIS	0	-0.041	-0.023	31.121	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.029	0.012	33.917	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	95	TYR	0	-0.052	-0.034	29.049	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	96	GLN	0	0.041	0.002	29.333	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.036	-0.018	25.110	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.011	-0.007	24.551	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.004	-0.003	21.787	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	100	ARG	1	0.843	0.888	12.114	0.714	0.714	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.813	-0.916	19.812	-0.269	-0.269	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.795	0.894	21.710	0.262	0.262	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.044	-0.001	20.458	0.022	0.022	0.000	0.000	0.000	0.000
107	A	104	SER	0	0.030	0.007	23.703	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	105	VAL	0	0.061	0.034	25.701	0.006	0.006	0.000	0.000	0.000	0.000
109	A	106	PRO	0	0.006	-0.007	27.620	0.007	0.007	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.004	0.008	27.335	0.013	0.013	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.023	0.019	24.697	0.005	0.005	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.883	0.925	28.228	0.104	0.104	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.818	0.908	30.510	0.134	0.134	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.778	-0.874	29.699	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	112	MET	0	-0.032	-0.009	29.361	0.002	0.002	0.000	0.000	0.000	0.000
116	A	113	ALA	0	0.013	0.013	32.166	0.007	0.007	0.000	0.000	0.000	0.000
117	A	114	GLY	0	0.014	0.005	35.246	0.005	0.005	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.026	-0.018	31.061	0.004	0.004	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.032	0.008	34.632	0.005	0.005	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.810	-0.881	37.069	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	118	TRP	0	-0.049	-0.014	36.346	0.005	0.005	0.000	0.000	0.000	0.000
122	A	119	MET	0	-0.069	-0.033	35.045	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	ARG	1	0.765	0.859	39.157	0.054	0.054	0.000	0.000	0.000	0.000
124	A	121	GLY	0	0.044	0.023	42.440	0.003	0.003	0.000	0.000	0.000	0.000
125	A	122	TRP	0	-0.051	-0.043	40.064	0.005	0.005	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.781	0.881	42.112	0.034	0.034	0.000	0.000	0.000	0.000
127	A	124	GLU	-1	-0.987	-0.981	44.261	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.064	-0.025	46.447	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:-2:PRO)