FMO DATABASE

FMODB ID: 3QM5L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1142792.237921
FMO2-HF: Nuclear repulsion	1090532.381993
FMO2-HF: Total energy	-52259.855928
FMO2-MP2: Total energy	-52414.922946

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.
-5.551	-1.336	0.384	-1.704	-2.895	0.007

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 : 0.010

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	-0.034	-0.006	2.648	-3.584	-0.691	0.179	-1.316	-1.756	0.005
4	A	-2	PHE	0	0.023	0.003	2.587	-1.544	-0.524	0.206	-0.356	-0.870	0.002
5	A	-1	GLN	0	-0.023	-0.008	4.158	-0.288	0.014	-0.001	-0.032	-0.269	0.000
6	A	0	SER	0	0.033	0.005	7.061	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.099	-0.024	9.264	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	2	PRO	0	0.075	0.035	11.191	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	3	HIS	0	0.012	0.015	14.293	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.039	0.032	17.812	0.004	0.004	0.000	0.000	0.000	0.000
11	A	5	THR	0	-0.044	-0.031	20.792	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	6	LEU	0	0.000	0.011	24.098	0.000	0.000	0.000	0.000	0.000	0.000
13	A	7	GLU	-1	-0.898	-0.953	27.496	0.160	0.160	0.000	0.000	0.000	0.000
14	A	8	TYR	0	0.027	-0.001	31.018	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	9	THR	0	0.034	0.048	34.398	0.000	0.000	0.000	0.000	0.000	0.000
16	A	10	ASP	-1	-0.872	-0.956	38.157	0.071	0.071	0.000	0.000	0.000	0.000
17	A	11	ASN	0	0.017	0.009	39.951	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	12	LEU	0	-0.014	0.016	36.476	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	13	PRO	0	0.012	0.001	40.341	0.002	0.002	0.000	0.000	0.000	0.000
20	A	14	GLU	-1	-0.932	-0.968	39.646	0.042	0.042	0.000	0.000	0.000	0.000
21	A	15	PRO	0	-0.022	-0.012	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.864	0.943	34.549	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	17	ILE	0	0.043	0.019	29.973	0.002	0.002	0.000	0.000	0.000	0.000
24	A	18	PRO	0	0.006	-0.009	29.444	0.006	0.006	0.000	0.000	0.000	0.000
25	A	19	GLU	-1	-0.822	-0.913	28.626	0.053	0.053	0.000	0.000	0.000	0.000
26	A	20	LEU	0	0.010	0.024	28.184	0.001	0.001	0.000	0.000	0.000	0.000
27	A	21	LEU	0	0.016	-0.002	25.037	0.008	0.008	0.000	0.000	0.000	0.000
28	A	22	GLN	0	-0.052	-0.021	24.132	0.010	0.010	0.000	0.000	0.000	0.000
29	A	23	LYS	1	0.856	0.922	24.172	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	24	LEU	0	0.011	0.006	23.134	0.001	0.001	0.000	0.000	0.000	0.000
31	A	25	ASN	0	0.022	-0.009	20.042	0.034	0.034	0.000	0.000	0.000	0.000
32	A	26	GLY	0	0.006	0.005	19.418	0.009	0.009	0.000	0.000	0.000	0.000
33	A	27	VAL	0	-0.008	0.000	19.051	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.009	-0.007	14.769	0.000	0.000	0.000	0.000	0.000	0.000
35	A	29	LEU	0	-0.058	-0.039	15.293	0.007	0.007	0.000	0.000	0.000	0.000
36	A	30	ALA	0	-0.029	-0.004	17.014	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.826	0.909	13.643	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	32	PRO	0	0.014	0.012	12.288	0.073	0.073	0.000	0.000	0.000	0.000
39	A	33	ASP	-1	-0.868	-0.929	9.430	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	34	ILE	0	-0.019	-0.001	7.983	0.031	0.031	0.000	0.000	0.000	0.000
41	A	35	PHE	0	0.020	-0.003	8.641	0.272	0.272	0.000	0.000	0.000	0.000
42	A	36	PRO	0	-0.055	-0.002	7.609	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	37	VAL	0	0.109	0.034	9.617	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	38	GLY	0	-0.028	-0.023	12.113	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	39	GLY	0	-0.020	-0.020	11.666	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	40	ILE	0	0.003	0.024	12.636	0.030	0.030	0.000	0.000	0.000	0.000
47	A	41	ARG	1	0.790	0.901	14.466	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	42	ALA	0	0.020	0.019	18.446	0.018	0.018	0.000	0.000	0.000	0.000
49	A	43	ARG	1	0.831	0.907	20.332	-0.264	-0.264	0.000	0.000	0.000	0.000
50	A	44	ALA	0	0.012	0.000	25.131	0.007	0.007	0.000	0.000	0.000	0.000
51	A	45	TYR	0	-0.016	-0.005	26.978	0.004	0.004	0.000	0.000	0.000	0.000
52	A	46	ARG	1	0.893	0.965	31.571	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	47	LEU	0	-0.008	-0.004	33.631	0.000	0.000	0.000	0.000	0.000	0.000
54	A	48	SER	0	0.052	0.011	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	49	GLU	-1	-0.989	-0.979	39.998	0.084	0.084	0.000	0.000	0.000	0.000
56	A	50	TYR	0	-0.071	-0.067	39.455	0.006	0.006	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.008	0.008	41.330	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	52	LEU	0	-0.020	-0.003	39.546	0.006	0.006	0.000	0.000	0.000	0.000
59	A	53	ALA	0	0.025	0.000	42.187	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	54	ASP	-1	-0.852	-0.898	44.109	0.059	0.059	0.000	0.000	0.000	0.000
61	A	55	SER	0	-0.061	-0.038	46.141	0.000	0.000	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.078	-0.053	47.761	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	57	GLU	-1	-0.847	-0.900	47.492	0.045	0.045	0.000	0.000	0.000	0.000
64	A	58	PRO	0	-0.005	-0.004	46.980	0.003	0.003	0.000	0.000	0.000	0.000
65	A	59	SER	0	-0.053	-0.029	46.190	0.002	0.002	0.000	0.000	0.000	0.000
66	A	60	ASP	-1	-0.840	-0.927	42.469	0.068	0.068	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.009	-0.001	39.382	0.002	0.002	0.000	0.000	0.000	0.000
68	A	62	PHE	0	-0.005	-0.004	33.526	0.001	0.001	0.000	0.000	0.000	0.000
69	A	63	VAL	0	-0.022	-0.020	30.847	0.000	0.000	0.000	0.000	0.000	0.000
70	A	64	HIS	0	-0.039	-0.014	27.653	0.013	0.013	0.000	0.000	0.000	0.000
71	A	65	LEU	0	0.019	-0.004	23.765	0.000	0.000	0.000	0.000	0.000	0.000
72	A	66	ARG	1	0.844	0.923	21.915	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.023	-0.012	16.123	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	68	GLN	0	0.007	0.005	17.550	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	69	ILE	0	0.003	-0.013	12.370	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	70	GLY	0	-0.025	-0.018	10.464	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	71	ALA	0	0.024	0.015	10.939	0.002	0.002	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.017	0.015	8.077	0.511	0.511	0.000	0.000	0.000	0.000
79	A	73	ARG	1	0.796	0.893	5.374	-0.754	-0.754	0.000	0.000	0.000	0.000
80	A	74	SER	0	0.086	0.036	10.260	0.030	0.030	0.000	0.000	0.000	0.000
81	A	75	GLU	-1	-0.775	-0.903	12.686	0.397	0.397	0.000	0.000	0.000	0.000
82	A	76	GLU	-1	-0.939	-0.958	15.897	-0.114	-0.114	0.000	0.000	0.000	0.000
83	A	77	VAL	0	0.020	0.013	11.423	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	78	LYS	1	0.753	0.873	13.853	-0.510	-0.510	0.000	0.000	0.000	0.000
85	A	79	LYS	1	0.883	0.913	16.232	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.834	-0.897	17.003	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	81	THR	0	-0.059	-0.037	15.665	0.000	0.000	0.000	0.000	0.000	0.000
88	A	82	GLY	0	0.031	0.000	18.210	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	83	ASP	-1	-0.832	-0.888	21.157	0.060	0.060	0.000	0.000	0.000	0.000
90	A	84	ALA	0	-0.003	0.002	21.093	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	85	LEU	0	-0.029	-0.017	19.529	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	86	PHE	0	0.040	0.019	23.356	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	87	ALA	0	-0.001	0.016	26.239	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	88	VAL	0	0.002	-0.008	25.176	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	89	LEU	0	-0.026	-0.025	27.389	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	90	THR	0	-0.022	-0.022	29.222	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	91	ASP	-1	-0.895	-0.952	30.801	0.037	0.037	0.000	0.000	0.000	0.000
98	A	92	HIS	0	-0.075	-0.028	31.174	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	93	PHE	0	0.010	0.002	31.905	0.000	0.000	0.000	0.000	0.000	0.000
100	A	94	ALA	0	0.034	0.025	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	95	ALA	0	-0.011	-0.012	37.432	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.781	-0.872	38.847	0.051	0.051	0.000	0.000	0.000	0.000
103	A	97	PHE	0	0.001	-0.008	35.190	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	ALA	0	-0.063	-0.018	40.816	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.105	-0.063	43.459	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	100	ARG	1	0.737	0.862	40.888	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	101	GLY	0	0.018	0.031	42.829	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	102	LEU	0	0.008	-0.022	36.534	0.002	0.002	0.000	0.000	0.000	0.000
109	A	103	MET	0	-0.026	-0.012	36.291	0.002	0.002	0.000	0.000	0.000	0.000
110	A	104	LEU	0	-0.002	0.008	32.001	0.007	0.007	0.000	0.000	0.000	0.000
111	A	105	SER	0	-0.015	-0.003	30.229	0.004	0.004	0.000	0.000	0.000	0.000
112	A	106	ALA	0	-0.010	-0.019	24.857	0.002	0.002	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.802	-0.855	22.246	0.294	0.294	0.000	0.000	0.000	0.000
114	A	108	ILE	0	-0.008	0.003	17.379	0.005	0.005	0.000	0.000	0.000	0.000
115	A	109	SER	0	-0.013	-0.022	18.874	0.008	0.008	0.000	0.000	0.000	0.000
116	A	110	GLU	-1	-0.791	-0.908	13.128	0.789	0.789	0.000	0.000	0.000	0.000
117	A	111	PHE	0	-0.053	-0.017	14.078	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	112	SER	0	0.046	0.025	14.248	0.083	0.083	0.000	0.000	0.000	0.000
119	A	113	GLU	-1	-0.862	-0.928	10.407	1.134	1.134	0.000	0.000	0.000	0.000
120	A	114	ALA	0	-0.048	-0.033	12.687	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	115	GLY	0	0.005	0.009	15.061	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	116	THR	0	-0.061	-0.032	12.560	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	117	TRP	0	0.025	0.005	12.684	0.082	0.082	0.000	0.000	0.000	0.000
124	A	118	LYS	1	0.880	0.934	8.721	-0.940	-0.940	0.000	0.000	0.000	0.000
125	A	119	LYS	1	0.954	0.974	13.095	-0.203	-0.203	0.000	0.000	0.000	0.000
126	A	120	ASN	0	0.003	-0.011	11.754	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	121	ASN	0	0.020	0.011	13.038	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	122	ILE	0	0.030	0.029	15.204	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	123	HIS	0	0.068	0.021	9.022	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	124	ALA	0	-0.083	-0.032	11.966	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	125	ARG	1	0.934	0.952	13.919	-0.123	-0.123	0.000	0.000	0.000	0.000
132	A	126	TYR	0	0.042	0.040	12.388	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	127	ARG	1	0.949	0.993	10.930	0.088	0.088	0.000	0.000	0.000	0.000
134	A	128	LYS	1	0.978	0.993	9.991	0.281	0.281	0.000	0.000	0.000	0.000

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