FMO DATABASE

FMODB ID: N1LMQ

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	OptH
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	-1141589.297547
FMO2-HF: Nuclear repulsion	1089330.837808
FMO2-HF: Total energy	-52258.459739
FMO2-MP2: Total energy	-52413.493154

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.
-11.67	-6.257	0.856	-2.519	-3.748	0.014

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 : 0.041 / 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

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	-0.091	-0.059	2.821	-4.337	-0.954	0.719	-1.697	-2.405	0.011
4	A	-2	PHE	0	0.013	-0.011	2.672	-2.808	-1.808	0.138	-0.327	-0.811	0.002
5	A	-1	GLN	0	-0.081	-0.064	4.030	-1.843	-0.867	0.000	-0.493	-0.482	0.001
6	A	0	SER	0	0.072	0.051	7.401	-0.402	-0.402	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.101	-0.019	9.494	-0.209	-0.209	0.000	0.000	0.000	0.000
8	A	2	PRO	0	0.075	0.034	11.183	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	3	HIS	0	-0.022	-0.004	14.356	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.034	0.014	17.782	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	5	THR	0	-0.035	-0.033	20.846	0.002	0.002	0.000	0.000	0.000	0.000
12	A	6	LEU	0	0.018	0.013	24.226	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	7	GLU	-1	-0.879	-0.934	27.469	0.140	0.140	0.000	0.000	0.000	0.000
14	A	8	TYR	0	-0.004	-0.019	30.910	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	9	THR	0	0.055	0.055	34.142	0.000	0.000	0.000	0.000	0.000	0.000
16	A	10	ASP	-1	-0.903	-0.973	37.843	0.068	0.068	0.000	0.000	0.000	0.000
17	A	11	ASN	0	0.040	0.031	39.824	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.094	-0.030	36.663	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	13	PRO	0	0.032	0.020	40.050	0.003	0.003	0.000	0.000	0.000	0.000
20	A	14	GLU	-1	-0.917	-0.963	39.817	0.043	0.043	0.000	0.000	0.000	0.000
21	A	15	PRO	0	-0.043	-0.011	34.974	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.948	1.000	34.219	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	17	ILE	0	0.032	0.008	29.958	0.003	0.003	0.000	0.000	0.000	0.000
24	A	18	PRO	0	0.022	0.000	29.381	0.008	0.008	0.000	0.000	0.000	0.000
25	A	19	GLU	-1	-0.882	-0.955	28.270	0.062	0.062	0.000	0.000	0.000	0.000
26	A	20	LEU	0	0.025	0.017	28.027	0.002	0.002	0.000	0.000	0.000	0.000
27	A	21	LEU	0	-0.021	-0.008	24.984	0.009	0.009	0.000	0.000	0.000	0.000
28	A	22	GLN	0	-0.034	-0.013	23.916	0.014	0.014	0.000	0.000	0.000	0.000
29	A	23	LYS	1	0.903	0.965	23.562	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	24	LEU	0	0.037	0.030	22.989	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	25	ASN	0	0.030	-0.005	19.607	0.024	0.024	0.000	0.000	0.000	0.000
32	A	26	GLY	0	-0.020	-0.011	19.072	0.016	0.016	0.000	0.000	0.000	0.000
33	A	27	VAL	0	0.005	0.002	18.593	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.001	-0.018	15.063	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	29	LEU	0	-0.047	-0.017	15.178	0.021	0.021	0.000	0.000	0.000	0.000
36	A	30	ALA	0	-0.017	0.006	16.839	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.913	0.963	13.557	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	32	PRO	0	0.027	0.034	12.230	0.109	0.109	0.000	0.000	0.000	0.000
39	A	33	ASP	-1	-0.829	-0.902	9.850	0.074	0.074	0.000	0.000	0.000	0.000
40	A	34	ILE	0	-0.048	-0.019	8.144	0.096	0.096	0.000	0.000	0.000	0.000
41	A	35	PHE	0	0.006	-0.021	8.509	0.439	0.439	0.000	0.000	0.000	0.000
42	A	36	PRO	0	-0.048	0.001	7.673	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	37	VAL	0	0.109	0.036	9.628	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	38	GLY	0	-0.033	-0.027	11.877	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	39	GLY	0	-0.063	-0.038	11.492	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	40	ILE	0	0.044	0.046	12.437	0.020	0.020	0.000	0.000	0.000	0.000
47	A	41	ARG	1	0.846	0.935	13.332	-0.554	-0.554	0.000	0.000	0.000	0.000
48	A	42	ALA	0	0.012	0.009	18.667	0.010	0.010	0.000	0.000	0.000	0.000
49	A	43	ARG	1	0.863	0.928	20.209	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.001	0.002	25.147	0.002	0.002	0.000	0.000	0.000	0.000
51	A	45	TYR	0	-0.030	-0.003	26.976	0.009	0.009	0.000	0.000	0.000	0.000
52	A	46	ARG	1	0.931	0.972	31.268	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	47	LEU	0	-0.011	-0.024	34.021	0.002	0.002	0.000	0.000	0.000	0.000
54	A	48	SER	0	0.048	0.015	37.090	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	49	GLU	-1	-0.975	-0.971	40.108	0.080	0.080	0.000	0.000	0.000	0.000
56	A	50	TYR	0	-0.070	-0.069	39.335	0.006	0.006	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.034	0.012	41.213	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	52	LEU	0	-0.016	-0.003	39.347	0.004	0.004	0.000	0.000	0.000	0.000
59	A	53	ALA	0	0.025	0.013	41.956	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	54	ASP	-1	-0.885	-0.936	43.785	0.039	0.039	0.000	0.000	0.000	0.000
61	A	55	SER	0	-0.060	-0.043	46.425	0.001	0.001	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.099	-0.048	47.774	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	57	GLU	-1	-0.858	-0.931	47.166	0.029	0.029	0.000	0.000	0.000	0.000
64	A	58	PRO	0	-0.056	-0.020	46.646	0.003	0.003	0.000	0.000	0.000	0.000
65	A	59	SER	0	-0.014	0.003	45.855	0.002	0.002	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.838	-0.912	42.633	0.041	0.041	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.036	-0.019	39.016	0.004	0.004	0.000	0.000	0.000	0.000
68	A	62	PHE	0	-0.034	-0.020	33.283	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	63	VAL	0	-0.008	-0.012	30.825	0.004	0.004	0.000	0.000	0.000	0.000
70	A	64	HIS	0	-0.028	-0.007	27.737	0.007	0.007	0.000	0.000	0.000	0.000
71	A	65	LEU	0	-0.001	-0.002	23.306	0.010	0.010	0.000	0.000	0.000	0.000
72	A	66	ARG	1	0.976	1.003	21.638	-0.253	-0.253	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.020	-0.010	16.196	0.017	0.017	0.000	0.000	0.000	0.000
74	A	68	GLN	0	-0.007	-0.006	17.325	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	69	ILE	0	0.000	-0.017	12.441	0.037	0.037	0.000	0.000	0.000	0.000
76	A	70	GLY	0	-0.030	-0.012	10.809	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	71	ALA	0	0.038	0.029	11.122	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.000	-0.002	7.874	0.362	0.362	0.000	0.000	0.000	0.000
79	A	73	ARG	1	0.847	0.940	4.676	-1.047	-0.993	-0.001	-0.002	-0.050	0.000
80	A	74	SER	0	0.059	0.022	9.822	0.033	0.033	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.853	-0.955	11.452	0.076	0.076	0.000	0.000	0.000	0.000
82	A	76	GLU	-1	-0.934	-0.956	14.785	-0.357	-0.357	0.000	0.000	0.000	0.000
83	A	77	VAL	0	0.027	0.016	11.009	0.036	0.036	0.000	0.000	0.000	0.000
84	A	78	LYS	1	0.846	0.930	13.696	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	79	LYS	1	0.962	0.985	15.951	0.108	0.108	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.930	-0.954	17.030	-0.221	-0.221	0.000	0.000	0.000	0.000
87	A	81	THR	0	-0.088	-0.059	15.595	0.030	0.030	0.000	0.000	0.000	0.000
88	A	82	GLY	0	0.018	0.006	18.194	0.021	0.021	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.849	-0.923	20.914	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	84	ALA	0	-0.043	-0.009	20.860	0.005	0.005	0.000	0.000	0.000	0.000
91	A	85	LEU	0	-0.020	-0.022	19.423	0.009	0.009	0.000	0.000	0.000	0.000
92	A	86	PHE	0	0.027	0.018	23.188	0.002	0.002	0.000	0.000	0.000	0.000
93	A	87	ALA	0	-0.007	-0.001	25.947	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	88	VAL	0	-0.011	-0.011	24.954	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	89	LEU	0	-0.013	-0.017	27.385	0.002	0.002	0.000	0.000	0.000	0.000
96	A	90	THR	0	-0.017	-0.028	29.093	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	91	ASP	-1	-0.967	-0.981	31.018	0.015	0.015	0.000	0.000	0.000	0.000
98	A	92	HIS	0	-0.095	-0.048	31.145	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	93	PHE	0	0.005	-0.017	31.786	0.003	0.003	0.000	0.000	0.000	0.000
100	A	94	ALA	0	0.047	0.034	35.554	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	95	ALA	0	-0.015	-0.020	37.358	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.872	-0.946	38.655	0.039	0.039	0.000	0.000	0.000	0.000
103	A	97	PHE	0	0.005	0.002	35.223	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	ALA	0	-0.071	-0.022	40.661	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.074	-0.040	43.526	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	ARG	1	0.855	0.945	41.069	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	101	GLY	0	0.057	0.046	42.630	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	102	LEU	0	-0.023	-0.022	36.211	0.005	0.005	0.000	0.000	0.000	0.000
109	A	103	MET	0	-0.025	-0.015	36.160	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	104	LEU	0	0.018	0.017	31.539	0.008	0.008	0.000	0.000	0.000	0.000
111	A	105	SER	0	-0.009	-0.010	29.655	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	106	ALA	0	-0.004	-0.013	24.662	0.008	0.008	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.926	-0.955	22.864	0.177	0.177	0.000	0.000	0.000	0.000
114	A	108	ILE	0	-0.028	-0.015	17.181	0.023	0.023	0.000	0.000	0.000	0.000
115	A	109	SER	0	0.012	0.011	19.011	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	110	GLU	-1	-0.839	-0.943	14.036	0.422	0.422	0.000	0.000	0.000	0.000
117	A	111	PHE	0	-0.081	-0.042	14.175	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	112	SER	0	0.037	0.007	14.990	0.008	0.008	0.000	0.000	0.000	0.000
119	A	113	GLU	-1	-0.876	-0.936	11.060	0.770	0.770	0.000	0.000	0.000	0.000
120	A	114	ALA	0	-0.043	-0.023	12.807	0.083	0.083	0.000	0.000	0.000	0.000
121	A	115	GLY	0	-0.015	-0.006	14.968	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	116	THR	0	-0.019	-0.010	12.693	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	117	TRP	0	0.022	0.029	14.132	0.095	0.095	0.000	0.000	0.000	0.000
124	A	118	LYS	1	0.918	0.943	8.169	-1.339	-1.339	0.000	0.000	0.000	0.000
125	A	119	LYS	1	0.959	0.971	13.685	-0.329	-0.329	0.000	0.000	0.000	0.000
126	A	120	ASN	0	-0.028	-0.013	12.528	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	121	ASN	0	0.047	0.011	13.336	0.029	0.029	0.000	0.000	0.000	0.000
128	A	122	ILE	0	0.050	0.044	15.041	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	123	HIS	0	0.048	0.004	9.425	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	124	ALA	0	-0.072	-0.018	12.093	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	125	ARG	1	0.909	0.940	14.049	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	126	TYR	0	0.039	0.032	12.285	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	127	ARG	1	0.928	0.973	11.082	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	128	LYS	1	1.042	1.033	9.982	0.218	0.218	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

Support

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