FMO DATABASE

FMODB ID: MV51Z

Calculation Name: 5JW9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JW9

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UHB7

Base Structure: X-ray

Registration Date: 2023-09-20

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-921083.931805
FMO2-HF: Nuclear repulsion	871857.154133
FMO2-HF: Total energy	-49226.777672
FMO2-MP2: Total energy	-49371.467506

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(B:525:LEU)

Summations of interaction energy for fragment #1(B:525:LEU)

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.
-4.912	-1.141	2.823	-1.601	-4.991	-0.005

Interaction energy analysis for fragmet #1(B:525:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.015

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	B	527	ASP	-1	-0.762	-0.866	3.257	-3.535	-1.613	0.054	-0.906	-1.071	-0.002
4	B	528	TYR	0	0.002	0.006	5.452	0.033	0.033	0.000	0.000	0.000	0.000
5	B	529	LEU	0	-0.019	-0.018	2.275	-0.513	0.139	1.414	-0.351	-1.714	-0.001
6	B	530	ILE	0	-0.037	-0.005	2.500	-1.587	-0.454	1.356	-0.342	-2.146	-0.002
7	B	531	LYS	1	0.853	0.919	5.108	0.780	0.844	-0.001	-0.002	-0.060	0.000
8	B	532	TYR	0	-0.117	-0.065	8.268	0.147	0.147	0.000	0.000	0.000	0.000
9	B	533	ILE	0	0.063	0.042	7.864	0.028	0.028	0.000	0.000	0.000	0.000
10	B	534	ALA	0	0.067	0.032	9.927	0.085	0.085	0.000	0.000	0.000	0.000
11	B	535	ILE	0	-0.046	-0.012	12.863	-0.023	-0.023	0.000	0.000	0.000	0.000
12	B	536	VAL	0	0.027	0.008	16.288	0.022	0.022	0.000	0.000	0.000	0.000
13	B	537	SER	0	0.021	0.013	19.308	0.015	0.015	0.000	0.000	0.000	0.000
14	B	538	TYR	0	0.089	0.029	20.984	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	539	GLU	-1	-0.901	-0.934	22.307	-0.176	-0.176	0.000	0.000	0.000	0.000
16	B	540	GLN	0	0.027	0.025	14.522	0.028	0.028	0.000	0.000	0.000	0.000
17	B	541	ARG	1	0.810	0.871	18.484	0.076	0.076	0.000	0.000	0.000	0.000
18	B	542	GLN	0	-0.076	-0.039	19.890	0.012	0.012	0.000	0.000	0.000	0.000
19	B	543	ASN	0	0.009	-0.014	18.368	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	544	TYR	0	-0.028	-0.028	12.503	-0.016	-0.016	0.000	0.000	0.000	0.000
21	B	545	LYS	1	0.831	0.898	17.240	0.095	0.095	0.000	0.000	0.000	0.000
22	B	546	ASP	-1	-0.824	-0.901	20.210	-0.082	-0.082	0.000	0.000	0.000	0.000
23	B	547	ASP	-1	-0.775	-0.871	15.287	-0.304	-0.304	0.000	0.000	0.000	0.000
24	B	548	PHE	0	-0.071	-0.032	16.557	0.027	0.027	0.000	0.000	0.000	0.000
25	B	549	ASN	0	-0.032	-0.028	17.832	0.029	0.029	0.000	0.000	0.000	0.000
26	B	550	ALA	0	0.007	0.015	18.940	0.019	0.019	0.000	0.000	0.000	0.000
27	B	551	GLU	-1	-0.719	-0.839	14.663	-0.092	-0.092	0.000	0.000	0.000	0.000
28	B	552	TYR	0	-0.013	0.004	19.115	0.042	0.042	0.000	0.000	0.000	0.000
29	B	553	ASP	-1	-0.868	-0.943	21.038	0.029	0.029	0.000	0.000	0.000	0.000
30	B	554	GLU	-1	-0.812	-0.872	19.218	0.078	0.078	0.000	0.000	0.000	0.000
31	B	555	TYR	0	0.010	-0.013	18.067	0.010	0.010	0.000	0.000	0.000	0.000
32	B	556	ARG	1	0.905	0.950	19.980	-0.059	-0.059	0.000	0.000	0.000	0.000
33	B	557	ALA	0	0.007	0.013	23.340	0.010	0.010	0.000	0.000	0.000	0.000
34	B	558	LEU	0	-0.013	-0.006	18.862	0.011	0.011	0.000	0.000	0.000	0.000
35	B	559	HIS	0	-0.014	-0.023	21.056	0.028	0.028	0.000	0.000	0.000	0.000
36	B	560	ALA	0	0.000	0.006	22.313	0.006	0.006	0.000	0.000	0.000	0.000
37	B	561	ARG	1	0.813	0.885	24.854	-0.156	-0.156	0.000	0.000	0.000	0.000
38	B	562	MET	0	-0.006	0.003	20.381	0.013	0.013	0.000	0.000	0.000	0.000
39	B	563	GLU	-1	-0.777	-0.863	23.765	0.152	0.152	0.000	0.000	0.000	0.000
40	B	564	THR	0	-0.084	-0.052	26.001	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	565	VAL	0	-0.034	-0.015	26.163	-0.008	-0.008	0.000	0.000	0.000	0.000
42	B	566	ALA	0	0.018	0.009	24.882	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	567	ARG	1	0.832	0.889	27.007	-0.140	-0.140	0.000	0.000	0.000	0.000
44	B	568	ARG	1	0.890	0.940	30.195	-0.121	-0.121	0.000	0.000	0.000	0.000
45	B	569	PHE	0	0.024	0.010	28.337	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	570	ILE	0	-0.004	0.006	26.843	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	571	LYS	1	0.803	0.898	31.008	-0.110	-0.110	0.000	0.000	0.000	0.000
48	B	572	LEU	0	-0.028	-0.007	34.126	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	573	ASP	-1	-0.794	-0.881	31.839	0.161	0.161	0.000	0.000	0.000	0.000
50	B	574	ALA	0	0.004	0.003	33.960	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	575	GLN	0	0.011	-0.009	35.706	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	576	ARG	1	0.866	0.927	33.685	-0.147	-0.147	0.000	0.000	0.000	0.000
53	B	577	LYS	1	0.845	0.913	31.583	-0.167	-0.167	0.000	0.000	0.000	0.000
54	B	578	ARG	1	0.907	0.974	38.391	-0.089	-0.089	0.000	0.000	0.000	0.000
55	B	579	LEU	0	-0.009	-0.002	41.603	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	580	SER	0	0.055	0.034	43.723	0.003	0.003	0.000	0.000	0.000	0.000
57	B	581	PRO	0	0.040	0.018	43.401	0.000	0.000	0.000	0.000	0.000	0.000
58	B	582	GLY	0	-0.007	0.003	45.071	0.000	0.000	0.000	0.000	0.000	0.000
59	B	583	SER	0	-0.056	-0.027	46.252	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	584	LYS	1	0.923	0.953	47.333	-0.070	-0.070	0.000	0.000	0.000	0.000
61	B	585	GLU	-1	-0.847	-0.941	45.578	0.073	0.073	0.000	0.000	0.000	0.000
62	B	586	TYR	0	0.020	0.011	39.795	0.006	0.006	0.000	0.000	0.000	0.000
63	B	587	GLN	0	0.041	0.019	41.970	0.004	0.004	0.000	0.000	0.000	0.000
64	B	588	ASN	0	0.023	0.010	42.590	0.002	0.002	0.000	0.000	0.000	0.000
65	B	589	VAL	0	0.001	0.005	38.247	0.003	0.003	0.000	0.000	0.000	0.000
66	B	590	HIS	0	-0.008	-0.006	37.373	0.008	0.008	0.000	0.000	0.000	0.000
67	B	591	GLU	-1	-0.885	-0.943	37.941	0.088	0.088	0.000	0.000	0.000	0.000
68	B	592	GLU	-1	-0.794	-0.892	37.682	0.105	0.105	0.000	0.000	0.000	0.000
69	B	593	VAL	0	-0.006	-0.004	32.736	0.006	0.006	0.000	0.000	0.000	0.000
70	B	594	LEU	0	-0.004	-0.003	33.773	0.008	0.008	0.000	0.000	0.000	0.000
71	B	595	GLN	0	-0.043	-0.028	34.960	0.003	0.003	0.000	0.000	0.000	0.000
72	B	596	GLU	-1	-0.803	-0.889	32.753	0.112	0.112	0.000	0.000	0.000	0.000
73	B	597	TYR	0	0.006	-0.002	26.623	0.001	0.001	0.000	0.000	0.000	0.000
74	B	598	GLN	0	-0.006	0.004	30.516	0.014	0.014	0.000	0.000	0.000	0.000
75	B	599	LYS	1	0.883	0.931	32.156	-0.098	-0.098	0.000	0.000	0.000	0.000
76	B	600	ILE	0	-0.022	-0.009	26.648	0.000	0.000	0.000	0.000	0.000	0.000
77	B	601	LYS	1	0.869	0.948	27.501	-0.138	-0.138	0.000	0.000	0.000	0.000
78	B	602	GLN	0	-0.012	-0.005	28.566	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	603	SER	0	-0.073	-0.023	27.724	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	604	SER	0	0.012	-0.002	26.795	0.005	0.005	0.000	0.000	0.000	0.000
81	B	605	PRO	0	0.023	0.005	22.881	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	606	ASN	0	-0.021	-0.010	21.797	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	607	TYR	0	0.048	0.015	21.706	0.029	0.029	0.000	0.000	0.000	0.000
84	B	608	HIS	0	-0.003	-0.027	18.091	0.024	0.024	0.000	0.000	0.000	0.000
85	B	609	GLU	-1	-0.832	-0.895	17.144	0.281	0.281	0.000	0.000	0.000	0.000
86	B	610	GLU	-1	-0.800	-0.865	17.400	0.185	0.185	0.000	0.000	0.000	0.000
87	B	611	LYS	1	0.822	0.881	16.272	-0.558	-0.558	0.000	0.000	0.000	0.000
88	B	612	TYR	0	0.007	0.011	9.391	0.114	0.114	0.000	0.000	0.000	0.000
89	B	613	ARG	1	0.745	0.831	13.559	0.003	0.003	0.000	0.000	0.000	0.000
90	B	614	CYS	0	0.019	0.008	15.044	-0.035	-0.035	0.000	0.000	0.000	0.000
91	B	615	GLU	-1	-0.812	-0.890	12.904	0.627	0.627	0.000	0.000	0.000	0.000
92	B	616	TYR	0	-0.055	-0.044	8.598	0.110	0.110	0.000	0.000	0.000	0.000
93	B	617	LEU	0	-0.020	-0.002	11.392	-0.070	-0.070	0.000	0.000	0.000	0.000
94	B	618	HIS	0	0.025	0.027	14.086	-0.075	-0.075	0.000	0.000	0.000	0.000
95	B	619	ASN	0	-0.057	-0.048	9.461	-0.054	-0.054	0.000	0.000	0.000	0.000
96	B	620	LYS	1	0.842	0.929	9.920	0.180	0.180	0.000	0.000	0.000	0.000
97	B	621	LEU	0	0.023	0.002	10.874	-0.082	-0.082	0.000	0.000	0.000	0.000
98	B	622	ALA	0	-0.015	-0.008	12.771	-0.034	-0.034	0.000	0.000	0.000	0.000
99	B	623	HIS	0	-0.004	-0.002	7.907	0.144	0.144	0.000	0.000	0.000	0.000
100	B	624	ILE	0	-0.008	0.000	11.126	-0.045	-0.045	0.000	0.000	0.000	0.000
101	B	625	LYS	1	0.957	0.970	13.276	-0.040	-0.040	0.000	0.000	0.000	0.000
102	B	626	ARG	1	0.855	0.942	9.052	-0.093	-0.093	0.000	0.000	0.000	0.000
103	B	627	MET	0	-0.022	0.006	10.365	-0.032	-0.032	0.000	0.000	0.000	0.000
104	B	628	ILE	0	-0.031	-0.017	13.969	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	629	GLY	0	-0.013	-0.002	17.563	0.005	0.005	0.000	0.000	0.000	0.000
106	B	630	GLU	-1	-0.874	-0.965	13.510	-0.059	-0.059	0.000	0.000	0.000	0.000
107	B	631	PHE	0	-0.025	-0.012	17.598	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	632	ASP	-1	-0.777	-0.873	19.047	-0.070	-0.070	0.000	0.000	0.000	0.000
109	B	633	GLN	0	-0.080	-0.040	20.868	0.010	0.010	0.000	0.000	0.000	0.000
110	B	634	GLN	0	0.025	0.013	18.085	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	635	GLN	0	-0.059	-0.019	22.653	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	636	ALA	0	0.018	0.013	25.057	0.004	0.004	0.000	0.000	0.000	0.000
113	B	637	GLU	-1	-0.909	-0.942	23.765	-0.038	-0.038	0.000	0.000	0.000	0.000
114	B	638	SER	0	-0.080	-0.041	26.040	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	639	TRP	0	-0.106	-0.046	27.824	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:525:LEU)