FMO DATABASE

FMODB ID: 728NK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1162528.912966
FMO2-HF: Nuclear repulsion	1111159.522606
FMO2-HF: Total energy	-51369.39036
FMO2-MP2: Total energy	-51521.837914

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.
-143.938	-140.307	-0.036	-1.717	-1.878	0.004

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 : 0.966 / q_NPA : 0.972

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	-0.028	-0.009	3.787	-3.874	-0.817	-0.036	-1.585	-1.437	0.005
4	A	5	HIS	0	-0.090	-0.061	6.684	0.513	0.513	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.002	0.000	10.122	0.009	0.009	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.027	0.004	13.375	0.399	0.399	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.065	0.019	16.779	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.032	-0.028	20.004	0.131	0.131	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.064	-0.037	23.675	0.126	0.126	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.003	0.011	26.282	0.193	0.193	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.036	0.010	29.209	0.156	0.156	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.061	0.034	32.592	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.035	-0.005	35.995	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.961	-0.976	38.491	-7.083	-7.083	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.063	-0.017	35.032	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.015	-0.003	36.777	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.993	-1.006	36.097	-7.748	-7.748	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.017	-0.013	30.240	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.014	0.011	29.054	0.119	0.119	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.014	0.013	26.770	-0.418	-0.418	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.031	0.004	25.153	0.269	0.269	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.893	0.943	26.174	10.324	10.324	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.938	0.984	17.999	15.230	15.230	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.049	0.011	25.225	0.197	0.197	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.922	-0.959	25.260	-11.434	-11.434	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.139	-0.072	20.442	-0.101	-0.101	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.084	0.053	20.183	0.095	0.095	0.000	0.000	0.000	0.000
28	A	29	HIS	0	0.017	-0.041	15.135	-0.975	-0.975	0.000	0.000	0.000	0.000
29	A	30	LYN	0	-0.069	0.012	19.137	0.018	0.018	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.023	0.001	21.425	-0.401	-0.401	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.022	0.006	23.317	0.308	0.308	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.158	-0.082	20.125	0.435	0.435	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.033	0.023	25.266	-0.179	-0.179	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.838	-0.940	20.615	-14.258	-14.258	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.031	-0.016	22.800	0.413	0.413	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.032	0.012	22.012	-0.508	-0.508	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.041	-0.002	19.044	0.196	0.196	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.100	0.089	16.059	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.873	0.927	9.367	25.676	25.676	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.000	0.012	11.248	0.684	0.684	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.953	-0.986	10.764	-24.237	-24.237	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.060	-0.051	9.956	0.424	0.424	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.044	-0.023	11.471	0.372	0.372	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.804	-0.875	14.475	-15.635	-15.635	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.029	-0.007	14.704	-0.876	-0.876	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.969	0.968	13.166	16.907	16.907	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.858	-0.920	16.845	-11.737	-11.737	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.013	-0.005	18.859	0.172	0.172	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.021	0.033	15.771	0.205	0.205	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.012	0.046	17.814	0.067	0.067	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.004	-0.006	20.086	0.338	0.338	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.759	0.874	15.864	16.489	16.489	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.841	-0.937	16.910	-15.923	-15.923	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.034	-0.015	20.846	0.376	0.376	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.870	-0.949	24.223	-10.031	-10.031	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.943	-0.967	20.112	-14.107	-14.107	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.870	-0.937	20.948	-13.353	-13.353	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.082	-0.063	24.439	0.418	0.418	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.055	-0.014	27.698	0.465	0.465	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.079	-0.012	27.946	0.306	0.306	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.017	0.007	28.128	-0.270	-0.270	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.033	-0.011	25.817	0.307	0.307	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.023	-0.015	28.552	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.906	-0.920	30.175	-8.632	-8.632	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.041	-0.019	24.515	0.050	0.050	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.014	0.005	26.137	0.186	0.186	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.020	-0.019	21.856	-0.149	-0.149	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.055	-0.025	23.008	0.430	0.430	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.018	-0.032	20.060	0.795	0.795	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.011	0.028	16.626	-0.221	-0.221	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.033	-0.018	16.221	0.658	0.658	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.904	-0.944	11.726	-19.660	-19.660	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.027	-0.032	11.053	0.917	0.917	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.825	-0.901	8.805	-21.695	-21.695	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.016	-0.013	8.428	-2.469	-2.469	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.124	-0.082	8.906	1.142	1.142	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.796	-0.890	4.843	-38.380	-38.313	-0.001	-0.004	-0.061	0.000
78	A	79	LYS	1	0.765	0.876	3.756	31.507	31.802	0.002	-0.100	-0.197	-0.001
79	A	80	SER	0	-0.012	0.003	4.133	0.589	0.801	-0.001	-0.028	-0.183	0.000
80	A	81	LEU	0	0.007	0.005	5.687	-2.158	-2.158	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.015	-0.002	8.721	1.263	1.263	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.032	0.013	11.043	-0.456	-0.456	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.820	-0.902	14.579	-15.682	-15.682	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.012	-0.008	17.231	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	86	MET	0	-0.023	-0.019	18.939	0.325	0.325	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.008	0.027	23.422	0.045	0.045	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.001	-0.005	25.778	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.023	-0.046	28.467	0.026	0.026	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.022	0.019	31.519	0.315	0.315	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.020	-0.023	30.412	-0.337	-0.337	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.914	-0.932	32.359	-8.275	-8.275	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.007	-0.001	32.728	-0.255	-0.255	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.012	-0.042	34.641	0.008	0.008	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.007	0.015	30.666	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.084	-0.047	31.034	0.217	0.217	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.019	0.008	29.146	-0.309	-0.309	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.859	0.949	27.693	10.961	10.961	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.894	-0.954	22.548	-13.383	-13.383	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.075	-0.025	26.569	-0.204	-0.204	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.026	-0.011	25.581	0.295	0.295	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.050	-0.030	28.305	0.257	0.257	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.054	0.021	29.352	-0.372	-0.372	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.052	-0.016	31.418	0.316	0.316	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.025	0.018	32.693	-0.266	-0.266	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.075	-0.042	33.578	0.247	0.247	0.000	0.000	0.000	0.000
106	A	107	LYS	1	1.006	1.002	35.192	7.179	7.179	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.084	0.036	33.738	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.052	-0.017	35.666	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.912	-0.961	37.440	-7.605	-7.605	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.012	0.001	30.015	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.004	-0.004	32.424	-0.244	-0.244	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.073	-0.035	33.665	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.063	-0.016	30.952	0.020	0.020	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.927	0.961	27.587	10.327	10.327	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.044	0.028	24.921	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.040	0.002	20.472	0.070	0.070	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.831	-0.939	20.775	-11.924	-11.924	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.042	-0.022	17.562	0.099	0.099	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.003	-0.026	19.326	0.241	0.241	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.843	-0.894	22.188	-10.821	-10.821	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.033	-0.030	21.566	0.525	0.525	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.029	0.017	21.805	0.317	0.317	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.002	0.003	24.687	0.383	0.383	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.926	0.955	27.526	10.474	10.474	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.012	0.021	25.728	0.124	0.124	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.019	0.002	27.864	0.265	0.265	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.033	0.002	30.341	0.288	0.288	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.032	-0.034	31.728	0.282	0.282	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.093	-0.032	30.485	0.315	0.315	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.026	-0.007	33.664	0.179	0.179	0.000	0.000	0.000	0.000

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