FMO DATABASE

FMODB ID: 7GLLK

Calculation Name: 4JQ5-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: 4JQ5

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9BVL2

Base Structure: X-ray

Registration Date: 2023-06-20

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-519833.482813
FMO2-HF: Nuclear repulsion	484661.908538
FMO2-HF: Total energy	-35171.574275
FMO2-MP2: Total energy	-35274.076673

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:327:ALA)

Summations of interaction energy for fragment #1(A:327:ALA)

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.
-9.666	-7.239	6.04	-3.978	-4.488	-0.033

Interaction energy analysis for fragmet #1(A:327:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.014

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	329	ALA	0	0.029	0.011	3.348	-2.500	-0.935	0.013	-0.700	-0.877	0.003
4	A	330	ASP	-1	-0.819	-0.898	2.046	-11.046	-10.551	6.029	-3.177	-3.347	-0.036
5	A	331	TYR	0	-0.001	-0.014	4.053	0.911	1.203	-0.001	-0.099	-0.193	0.000
6	A	332	PHE	0	0.015	0.001	6.048	0.541	0.541	0.000	0.000	0.000	0.000
7	A	333	ARG	1	0.859	0.910	4.646	2.338	2.413	-0.001	-0.002	-0.071	0.000
8	A	334	ILE	0	0.020	0.020	7.052	0.192	0.192	0.000	0.000	0.000	0.000
9	A	335	LEU	0	-0.009	-0.004	10.080	0.182	0.182	0.000	0.000	0.000	0.000
10	A	336	VAL	0	-0.018	-0.001	11.938	0.102	0.102	0.000	0.000	0.000	0.000
11	A	337	GLN	0	0.044	0.025	12.684	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	338	GLN	0	-0.035	-0.018	14.122	0.016	0.016	0.000	0.000	0.000	0.000
13	A	339	PHE	0	0.009	0.000	16.025	0.057	0.057	0.000	0.000	0.000	0.000
14	A	340	GLU	-1	-0.921	-0.963	16.754	-0.280	-0.280	0.000	0.000	0.000	0.000
15	A	341	VAL	0	0.000	0.002	18.492	0.030	0.030	0.000	0.000	0.000	0.000
16	A	342	GLN	0	-0.053	-0.039	19.286	0.040	0.040	0.000	0.000	0.000	0.000
17	A	343	LEU	0	0.009	0.009	21.985	0.023	0.023	0.000	0.000	0.000	0.000
18	A	344	GLN	0	-0.034	-0.016	23.321	0.007	0.007	0.000	0.000	0.000	0.000
19	A	345	GLN	0	-0.015	-0.006	23.826	0.025	0.025	0.000	0.000	0.000	0.000
20	A	346	TYR	0	0.033	0.011	26.126	0.014	0.014	0.000	0.000	0.000	0.000
21	A	347	ARG	1	0.825	0.880	27.394	0.130	0.130	0.000	0.000	0.000	0.000
22	A	348	GLN	0	0.019	0.020	28.716	0.000	0.000	0.000	0.000	0.000	0.000
23	A	349	GLN	0	-0.033	-0.031	28.406	0.008	0.008	0.000	0.000	0.000	0.000
24	A	350	ILE	0	-0.012	0.003	32.207	0.007	0.007	0.000	0.000	0.000	0.000
25	A	351	GLU	-1	-0.748	-0.847	31.909	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	352	GLU	-1	-0.865	-0.899	34.825	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	353	LEU	0	0.001	-0.005	36.631	0.005	0.005	0.000	0.000	0.000	0.000
28	A	354	GLU	-1	-0.931	-0.963	37.105	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	355	ASN	0	-0.041	-0.041	37.953	0.006	0.006	0.000	0.000	0.000	0.000
30	A	356	HIS	0	-0.019	0.010	40.716	0.001	0.001	0.000	0.000	0.000	0.000
31	A	357	LEU	0	-0.012	-0.020	42.608	0.004	0.004	0.000	0.000	0.000	0.000
32	A	358	ALA	0	-0.030	-0.012	43.875	0.003	0.003	0.000	0.000	0.000	0.000
33	A	359	THR	0	-0.037	-0.020	44.470	0.002	0.002	0.000	0.000	0.000	0.000
34	A	360	GLN	0	-0.016	-0.019	46.747	0.000	0.000	0.000	0.000	0.000	0.000
35	A	361	ALA	0	-0.057	-0.019	48.458	0.002	0.002	0.000	0.000	0.000	0.000
36	A	362	ASN	0	-0.063	-0.023	49.984	0.002	0.002	0.000	0.000	0.000	0.000
37	A	363	ASN	0	0.008	-0.002	51.124	0.000	0.000	0.000	0.000	0.000	0.000
38	A	364	SER	0	-0.079	-0.039	52.489	0.001	0.001	0.000	0.000	0.000	0.000
39	A	365	HIS	0	0.009	0.008	53.304	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	366	ILE	0	0.020	0.022	47.239	0.000	0.000	0.000	0.000	0.000	0.000
41	A	367	THR	0	-0.002	-0.005	50.983	0.003	0.003	0.000	0.000	0.000	0.000
42	A	368	PRO	0	0.020	-0.016	50.175	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	369	GLN	0	-0.013	-0.006	48.032	0.001	0.001	0.000	0.000	0.000	0.000
44	A	370	ASP	-1	-0.750	-0.881	46.741	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	371	LEU	0	-0.002	0.002	44.968	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	372	SER	0	-0.005	0.001	44.423	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	373	MET	0	0.001	0.002	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	374	ALA	0	0.024	0.018	40.844	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	375	MET	0	-0.012	-0.006	39.580	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	376	GLN	0	0.010	0.010	39.124	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	377	LYS	1	0.808	0.896	34.784	0.083	0.083	0.000	0.000	0.000	0.000
52	A	378	ILE	0	0.036	0.017	35.258	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	379	TYR	0	-0.016	-0.010	34.252	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	380	GLN	0	0.013	0.005	33.769	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	381	THR	0	-0.001	-0.009	30.576	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	382	PHE	0	-0.022	-0.006	29.495	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	383	VAL	0	-0.007	-0.008	29.120	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	384	ALA	0	-0.013	0.000	27.992	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	385	LEU	0	0.003	0.005	23.717	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	386	ALA	0	0.008	0.002	24.293	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	387	ALA	0	0.003	0.004	24.515	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	388	GLN	0	0.015	0.006	20.023	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	389	LEU	0	0.007	0.002	19.903	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	390	GLN	0	0.001	0.007	20.150	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	391	SER	0	0.001	0.002	18.120	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	392	ILE	0	0.023	0.016	15.078	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	393	HIS	0	-0.014	-0.004	15.646	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	394	GLU	-1	-0.785	-0.900	16.997	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	395	ASN	0	-0.008	0.016	12.224	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	396	VAL	0	0.013	0.003	12.261	0.017	0.017	0.000	0.000	0.000	0.000
71	A	397	LYS	1	0.781	0.888	13.507	0.095	0.095	0.000	0.000	0.000	0.000
72	A	398	VAL	0	0.005	0.004	10.973	0.061	0.061	0.000	0.000	0.000	0.000
73	A	399	LEU	0	0.017	0.005	7.353	0.088	0.088	0.000	0.000	0.000	0.000
74	A	400	LYS	1	0.925	0.974	10.806	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	401	GLU	-1	-0.837	-0.926	14.052	0.294	0.294	0.000	0.000	0.000	0.000
76	A	402	GLN	0	0.017	0.006	8.212	0.089	0.089	0.000	0.000	0.000	0.000
77	A	403	TYR	0	-0.026	-0.011	11.220	0.054	0.054	0.000	0.000	0.000	0.000
78	A	404	LEU	0	-0.006	-0.017	11.951	0.012	0.012	0.000	0.000	0.000	0.000
79	A	405	GLY	0	-0.009	0.017	14.090	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	406	TYR	0	0.025	0.007	8.472	0.041	0.041	0.000	0.000	0.000	0.000
81	A	407	ARG	1	0.929	0.963	13.620	-0.384	-0.384	0.000	0.000	0.000	0.000
82	A	408	LYS	1	0.815	0.899	16.210	-0.321	-0.321	0.000	0.000	0.000	0.000
83	A	409	MET	0	-0.022	0.006	15.044	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	410	PHE	0	-0.022	-0.022	13.098	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	411	LEU	0	-0.041	0.002	18.459	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:327:ALA)