FMO DATABASE

FMODB ID: J3VZ9

Calculation Name: 4JCU-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: 4JCU

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9RYT1

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1141701.703319
FMO2-HF: Nuclear repulsion	1089442.363759
FMO2-HF: Total energy	-52259.339559
FMO2-MP2: Total energy	-52414.366262

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:ASN)

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

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.
-9.73	-5.086	0.916	-2.111	-3.448	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.007

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	-3	TYR	0	-0.054	-0.019	2.926	-4.262	-0.923	0.797	-1.729	-2.407	0.011
4	A	-2	PHE	0	0.018	-0.003	2.711	-2.476	-1.517	0.120	-0.305	-0.774	0.001
5	A	-1	GLN	0	-0.032	-0.013	4.295	-1.012	-0.666	-0.001	-0.077	-0.267	0.000
6	A	0	SER	0	0.057	0.033	7.311	-0.343	-0.343	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.085	-0.025	9.403	-0.203	-0.203	0.000	0.000	0.000	0.000
8	A	2	PRO	0	0.052	0.030	11.097	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	3	HIS	0	0.007	0.016	14.266	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.019	0.011	17.693	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	5	THR	0	-0.038	-0.030	20.755	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	6	LEU	0	0.016	0.013	24.135	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	7	GLU	-1	-0.865	-0.926	27.378	0.151	0.151	0.000	0.000	0.000	0.000
14	A	8	TYR	0	0.010	-0.010	30.818	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	9	THR	0	0.055	0.061	34.050	0.001	0.001	0.000	0.000	0.000	0.000
16	A	10	ASP	-1	-0.906	-0.985	37.751	0.075	0.075	0.000	0.000	0.000	0.000
17	A	11	ASN	0	0.005	-0.002	39.735	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.043	0.002	36.406	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	13	PRO	0	0.017	0.011	39.962	0.003	0.003	0.000	0.000	0.000	0.000
20	A	14	GLU	-1	-0.930	-0.969	39.453	0.051	0.051	0.000	0.000	0.000	0.000
21	A	15	PRO	0	-0.040	-0.012	34.857	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.930	0.989	34.206	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	17	ILE	0	0.031	0.005	29.866	0.004	0.004	0.000	0.000	0.000	0.000
24	A	18	PRO	0	0.033	0.003	29.273	0.009	0.009	0.000	0.000	0.000	0.000
25	A	19	GLU	-1	-0.887	-0.950	28.193	0.076	0.076	0.000	0.000	0.000	0.000
26	A	20	LEU	0	0.037	0.022	27.997	0.004	0.004	0.000	0.000	0.000	0.000
27	A	21	LEU	0	-0.023	-0.013	24.872	0.012	0.012	0.000	0.000	0.000	0.000
28	A	22	GLN	0	-0.041	-0.014	23.836	0.018	0.018	0.000	0.000	0.000	0.000
29	A	23	LYS	1	0.880	0.961	23.487	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	24	LEU	0	0.038	0.022	22.887	0.002	0.002	0.000	0.000	0.000	0.000
31	A	25	ASN	0	0.026	-0.007	19.522	0.034	0.034	0.000	0.000	0.000	0.000
32	A	26	GLY	0	-0.015	-0.009	19.000	0.020	0.020	0.000	0.000	0.000	0.000
33	A	27	VAL	0	0.002	0.002	18.835	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.003	-0.018	14.757	0.000	0.000	0.000	0.000	0.000	0.000
35	A	29	LEU	0	-0.054	-0.023	15.178	0.029	0.029	0.000	0.000	0.000	0.000
36	A	30	ALA	0	-0.007	0.012	16.839	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.849	0.918	13.801	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	32	PRO	0	0.021	0.025	12.209	0.119	0.119	0.000	0.000	0.000	0.000
39	A	33	ASP	-1	-0.861	-0.932	9.914	0.170	0.170	0.000	0.000	0.000	0.000
40	A	34	ILE	0	-0.038	-0.014	8.229	0.170	0.170	0.000	0.000	0.000	0.000
41	A	35	PHE	0	0.007	-0.017	8.621	0.453	0.453	0.000	0.000	0.000	0.000
42	A	36	PRO	0	-0.066	-0.004	7.669	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	37	VAL	0	0.114	0.035	9.561	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	38	GLY	0	-0.029	-0.020	11.806	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	39	GLY	0	-0.044	-0.029	11.419	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	40	ILE	0	0.010	0.042	12.365	0.020	0.020	0.000	0.000	0.000	0.000
47	A	41	ARG	1	0.827	0.916	13.528	-0.548	-0.548	0.000	0.000	0.000	0.000
48	A	42	ALA	0	0.015	0.015	18.587	0.011	0.011	0.000	0.000	0.000	0.000
49	A	43	ARG	1	0.844	0.911	20.258	-0.301	-0.301	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.018	0.009	25.063	0.003	0.003	0.000	0.000	0.000	0.000
51	A	45	TYR	0	-0.024	-0.005	26.762	0.008	0.008	0.000	0.000	0.000	0.000
52	A	46	ARG	1	0.919	0.965	31.181	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	47	LEU	0	-0.025	-0.028	33.851	0.001	0.001	0.000	0.000	0.000	0.000
54	A	48	SER	0	0.053	0.018	37.000	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	49	GLU	-1	-0.985	-0.974	40.021	0.084	0.084	0.000	0.000	0.000	0.000
56	A	50	TYR	0	-0.069	-0.066	39.254	0.006	0.006	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.026	0.009	41.121	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	52	LEU	0	-0.015	-0.003	39.387	0.005	0.005	0.000	0.000	0.000	0.000
59	A	53	ALA	0	0.034	0.013	42.049	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	54	ASP	-1	-0.882	-0.916	43.881	0.047	0.047	0.000	0.000	0.000	0.000
61	A	55	SER	0	-0.063	-0.037	46.457	0.001	0.001	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.088	-0.064	47.875	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	57	GLU	-1	-0.817	-0.902	47.238	0.039	0.039	0.000	0.000	0.000	0.000
64	A	58	PRO	0	-0.025	-0.003	46.753	0.003	0.003	0.000	0.000	0.000	0.000
65	A	59	SER	0	-0.038	-0.011	45.794	0.003	0.003	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.845	-0.924	42.820	0.052	0.052	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.035	-0.014	39.060	0.004	0.004	0.000	0.000	0.000	0.000
68	A	62	PHE	0	-0.005	-0.010	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	63	VAL	0	-0.016	-0.017	30.803	0.003	0.003	0.000	0.000	0.000	0.000
70	A	64	HIS	0	-0.046	-0.012	27.606	0.009	0.009	0.000	0.000	0.000	0.000
71	A	65	LEU	0	0.006	-0.002	23.445	0.009	0.009	0.000	0.000	0.000	0.000
72	A	66	ARG	1	0.874	0.931	21.592	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.021	-0.012	16.277	0.016	0.016	0.000	0.000	0.000	0.000
74	A	68	GLN	0	0.002	0.004	17.355	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	69	ILE	0	0.011	-0.014	12.579	0.040	0.040	0.000	0.000	0.000	0.000
76	A	70	GLY	0	-0.017	-0.010	10.808	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	71	ALA	0	0.016	0.014	11.206	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.009	0.005	8.313	0.347	0.347	0.000	0.000	0.000	0.000
79	A	73	ARG	1	0.842	0.931	4.958	-0.982	-0.982	0.000	0.000	0.000	0.000
80	A	74	SER	0	0.076	0.029	9.889	0.014	0.014	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.762	-0.891	11.925	0.165	0.165	0.000	0.000	0.000	0.000
82	A	76	GLU	-1	-0.931	-0.955	15.242	-0.285	-0.285	0.000	0.000	0.000	0.000
83	A	77	VAL	0	0.006	0.004	11.364	0.030	0.030	0.000	0.000	0.000	0.000
84	A	78	LYS	1	0.759	0.881	13.701	-0.194	-0.194	0.000	0.000	0.000	0.000
85	A	79	LYS	1	0.886	0.923	16.032	0.031	0.031	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.863	-0.913	17.119	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	81	THR	0	-0.076	-0.053	15.666	0.023	0.023	0.000	0.000	0.000	0.000
88	A	82	GLY	0	0.027	0.010	18.290	0.014	0.014	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.820	-0.886	21.009	0.006	0.006	0.000	0.000	0.000	0.000
90	A	84	ALA	0	-0.014	0.005	20.934	0.000	0.000	0.000	0.000	0.000	0.000
91	A	85	LEU	0	-0.014	-0.021	19.461	0.004	0.004	0.000	0.000	0.000	0.000
92	A	86	PHE	0	0.037	0.022	23.294	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	87	ALA	0	-0.018	0.003	26.042	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	88	VAL	0	0.006	-0.004	25.113	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	89	LEU	0	-0.002	-0.010	27.412	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	90	THR	0	-0.042	-0.045	29.203	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	91	ASP	-1	-0.917	-0.964	30.970	0.040	0.040	0.000	0.000	0.000	0.000
98	A	92	HIS	0	-0.082	-0.041	31.183	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	93	PHE	0	-0.004	-0.011	31.772	0.002	0.002	0.000	0.000	0.000	0.000
100	A	94	ALA	0	0.035	0.028	35.665	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	95	ALA	0	-0.011	-0.016	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.808	-0.895	38.740	0.049	0.049	0.000	0.000	0.000	0.000
103	A	97	PHE	0	0.004	0.000	35.188	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	ALA	0	-0.073	-0.022	40.767	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.092	-0.058	43.309	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	100	ARG	1	0.788	0.902	41.017	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	101	GLY	0	0.039	0.038	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	102	LEU	0	-0.026	-0.026	36.196	0.005	0.005	0.000	0.000	0.000	0.000
109	A	103	MET	0	-0.030	-0.015	36.373	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	104	LEU	0	0.002	0.009	31.693	0.008	0.008	0.000	0.000	0.000	0.000
111	A	105	SER	0	0.004	0.002	29.794	0.000	0.000	0.000	0.000	0.000	0.000
112	A	106	ALA	0	0.002	-0.012	24.759	0.008	0.008	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.849	-0.884	23.051	0.226	0.226	0.000	0.000	0.000	0.000
114	A	108	ILE	0	-0.010	-0.006	17.221	0.021	0.021	0.000	0.000	0.000	0.000
115	A	109	SER	0	0.001	-0.010	19.117	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	110	GLU	-1	-0.820	-0.938	13.724	0.476	0.476	0.000	0.000	0.000	0.000
117	A	111	PHE	0	-0.078	-0.028	14.143	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	112	SER	0	0.047	0.023	15.104	0.013	0.013	0.000	0.000	0.000	0.000
119	A	113	GLU	-1	-0.880	-0.951	10.832	0.801	0.801	0.000	0.000	0.000	0.000
120	A	114	ALA	0	-0.044	-0.025	12.904	0.072	0.072	0.000	0.000	0.000	0.000
121	A	115	GLY	0	-0.022	-0.006	15.044	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	116	THR	0	-0.032	-0.010	12.989	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	117	TRP	0	0.018	0.016	14.083	0.087	0.087	0.000	0.000	0.000	0.000
124	A	118	LYS	1	0.901	0.930	8.655	-1.211	-1.211	0.000	0.000	0.000	0.000
125	A	119	LYS	1	0.957	0.974	13.649	-0.316	-0.316	0.000	0.000	0.000	0.000
126	A	120	ASN	0	0.010	-0.010	12.043	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	121	ASN	0	0.020	0.009	13.308	0.025	0.025	0.000	0.000	0.000	0.000
128	A	122	ILE	0	0.039	0.029	15.206	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	123	HIS	0	0.060	0.017	9.526	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	124	ALA	0	-0.072	-0.020	12.079	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	125	ARG	1	0.920	0.948	14.045	-0.234	-0.234	0.000	0.000	0.000	0.000
132	A	126	TYR	0	0.049	0.032	12.298	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	127	ARG	1	0.937	0.984	11.092	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	128	LYS	1	1.012	1.015	9.946	0.209	0.209	0.000	0.000	0.000	0.000

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