FMO DATABASE

FMODB ID: 2JZRR

Calculation Name: 4V14-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4V14

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KPH6

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1162501.957523
FMO2-HF: Nuclear repulsion	1111128.989447
FMO2-HF: Total energy	-51372.968076
FMO2-MP2: Total energy	-51525.345745

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-143.551	-140.892	-0.018	-1.211	-1.431	0.003

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.967

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	4	ILE	0	-0.031	-0.007	3.877	-3.773	-1.677	-0.017	-1.078	-1.001	0.003
4	A	5	HIS	0	-0.017	-0.019	6.615	0.011	0.011	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.014	0.003	10.177	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.031	-0.010	13.481	0.354	0.354	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.036	0.008	17.083	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.025	-0.005	20.261	0.185	0.185	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.041	-0.021	24.014	0.180	0.180	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.000	0.005	26.402	0.239	0.239	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.039	0.019	29.295	0.174	0.174	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.027	0.017	32.795	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.035	-0.002	36.278	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.973	-0.984	38.590	-7.200	-7.200	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.062	-0.030	34.937	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.041	0.030	37.173	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.848	-0.920	36.281	-7.648	-7.648	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.015	0.002	30.394	-0.108	-0.108	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.009	0.003	29.158	0.110	0.110	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.023	-0.005	27.050	-0.373	-0.373	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.049	0.016	25.189	0.272	0.272	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.822	0.897	26.053	10.601	10.601	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.863	0.906	18.039	15.026	15.026	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.065	0.025	25.277	0.252	0.252	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.856	-0.898	24.952	-11.536	-11.536	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.050	-0.062	19.091	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.022	-0.011	19.710	0.242	0.242	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.011	0.000	14.633	-0.719	-0.719	0.000	0.000	0.000	0.000
29	A	30	LYN	0	-0.082	0.002	19.003	0.094	0.094	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.047	-0.004	20.859	-0.506	-0.506	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.002	0.009	23.036	0.388	0.388	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.090	-0.038	20.244	0.421	0.421	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.020	0.010	25.847	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.776	-0.876	21.258	-13.921	-13.921	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.009	-0.010	22.752	0.425	0.425	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.008	0.020	22.002	-0.546	-0.546	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.035	0.001	19.518	0.110	0.110	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.028	0.030	16.128	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.899	0.956	8.964	26.363	26.363	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.007	0.010	11.499	1.125	1.125	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.927	-0.975	10.977	-26.343	-26.343	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.052	-0.046	10.133	0.689	0.689	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.047	-0.022	11.763	0.262	0.262	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.807	-0.863	15.034	-15.857	-15.857	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.029	-0.036	15.450	-0.671	-0.671	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.847	0.868	14.627	16.440	16.440	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.834	-0.901	17.402	-11.782	-11.782	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.005	0.027	19.497	0.086	0.086	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.024	0.029	16.266	0.251	0.251	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.002	0.024	18.188	0.033	0.033	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.011	-0.010	20.549	0.350	0.350	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.685	0.807	16.052	16.722	16.722	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.795	-0.900	16.510	-16.404	-16.404	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.010	0.000	20.753	0.347	0.347	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.791	-0.875	24.331	-9.940	-9.940	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.903	-0.938	20.195	-14.114	-14.114	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.789	-0.891	21.513	-12.646	-12.646	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.064	-0.051	24.291	0.406	0.406	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.008	0.004	27.523	0.432	0.432	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.082	-0.035	28.393	0.406	0.406	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.003	-0.013	28.272	-0.285	-0.285	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.044	-0.020	25.766	0.295	0.295	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.048	-0.038	28.715	-0.183	-0.183	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.923	-0.923	30.666	-8.573	-8.573	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.029	-0.027	25.021	0.126	0.126	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.027	-0.014	26.394	0.381	0.381	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.016	0.003	22.327	-0.226	-0.226	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.043	-0.013	23.327	0.507	0.507	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.015	-0.012	20.512	0.697	0.697	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.000	0.015	16.428	-0.132	-0.132	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.016	-0.009	16.333	0.626	0.626	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.836	-0.885	11.321	-20.403	-20.403	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.003	-0.004	11.047	1.096	1.096	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.854	-0.922	8.494	-21.993	-21.993	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.001	-0.002	8.241	-2.234	-2.234	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.135	-0.086	8.753	1.095	1.095	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.801	-0.888	4.302	-38.051	-37.933	-0.001	-0.022	-0.096	0.000
78	A	79	LYS	1	0.776	0.876	3.856	32.795	33.076	0.001	-0.087	-0.195	0.000
79	A	80	SER	0	0.000	0.000	4.187	-0.808	-0.644	-0.001	-0.024	-0.139	0.000
80	A	81	LEU	0	-0.010	0.010	6.000	-1.426	-1.426	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.015	-0.029	8.925	1.106	1.106	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.004	-0.010	11.320	-0.660	-0.660	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.757	-0.840	14.774	-16.123	-16.123	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.008	-0.003	17.570	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	86	MET	0	0.002	-0.005	19.150	0.369	0.369	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.024	0.016	23.543	0.111	0.111	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.013	-0.015	25.819	-0.192	-0.192	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.029	-0.050	28.589	0.020	0.020	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.002	0.008	31.841	0.329	0.329	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.004	-0.010	30.748	-0.338	-0.338	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.875	-0.908	32.615	-8.274	-8.274	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.020	0.004	32.992	-0.258	-0.258	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.037	-0.049	34.307	0.195	0.195	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.005	0.042	30.623	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.094	-0.051	31.016	0.186	0.186	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.041	0.025	29.341	-0.304	-0.304	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.766	0.873	27.481	10.723	10.723	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.940	-0.967	22.605	-13.425	-13.425	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.077	-0.034	26.897	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.079	-0.048	24.626	0.464	0.464	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.019	-0.006	27.879	0.221	0.221	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.032	-0.006	29.175	-0.381	-0.381	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.050	-0.018	31.188	0.327	0.327	0.000	0.000	0.000	0.000
104	A	105	TRP	0	-0.008	0.014	32.881	-0.251	-0.251	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.041	-0.005	32.973	0.242	0.242	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.829	0.888	35.372	7.539	7.539	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.023	0.005	33.526	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.033	-0.017	35.733	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.880	-0.951	37.467	-7.685	-7.685	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.025	0.017	30.463	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.007	-0.007	32.611	-0.236	-0.236	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.095	-0.037	34.205	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.047	-0.013	31.006	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.884	0.932	28.066	10.108	10.108	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.078	0.050	25.042	-0.183	-0.183	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.029	0.003	20.705	0.068	0.068	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.874	-0.969	21.023	-11.606	-11.606	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.022	-0.017	17.554	0.055	0.055	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.006	-0.005	19.376	0.156	0.156	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.788	-0.880	22.264	-10.284	-10.284	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.040	-0.018	21.727	0.497	0.497	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.048	0.027	21.883	0.351	0.351	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.003	0.005	24.993	0.387	0.387	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.842	0.916	26.244	10.972	10.972	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.003	0.003	25.469	0.110	0.110	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.015	0.004	27.932	0.282	0.282	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.025	-0.002	30.503	0.315	0.315	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.042	-0.022	31.897	0.274	0.274	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.083	-0.036	30.836	0.194	0.194	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.050	-0.021	33.901	0.265	0.265	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)