FMO DATABASE

FMODB ID: 4NM4N

Calculation Name: 2V1L-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KR41

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	136
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1195234.238147
FMO2-HF: Nuclear repulsion	1141891.576965
FMO2-HF: Total energy	-53342.661181
FMO2-MP2: Total energy	-53499.876036

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:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
-6.489	-5.509	2.535	-1.846	-1.667	-0.002

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.064

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	6	PHE	0	0.090	0.057	3.850	0.242	1.670	-0.005	-0.698	-0.724	-0.003
4	A	7	LYS	1	0.850	0.911	2.177	-4.411	-4.980	2.540	-1.131	-0.839	0.001
5	A	8	PRO	0	0.032	0.044	6.855	-0.098	-0.098	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.042	0.015	9.395	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	10	HIS	0	-0.018	-0.014	12.843	0.061	0.061	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.018	0.024	14.774	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	12	PRO	0	-0.067	-0.020	13.542	0.032	0.032	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.014	0.003	10.494	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.048	-0.028	10.631	0.114	0.114	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.937	0.947	6.271	-0.917	-0.917	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.007	-0.002	9.243	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.098	0.060	11.701	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	18	HIS	0	0.005	-0.007	6.609	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.028	-0.009	8.734	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.035	0.032	10.037	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.003	0.001	10.255	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.030	-0.039	7.953	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.032	-0.013	10.060	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.088	0.036	13.285	0.014	0.014	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.030	0.001	10.572	0.007	0.007	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.058	-0.035	12.829	0.061	0.061	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.947	-0.978	14.635	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	28	HIS	0	-0.002	0.015	17.468	0.039	0.039	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.105	-0.053	13.505	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.072	-0.025	17.854	0.015	0.015	0.000	0.000	0.000	0.000
28	A	31	NME	0	0.019	0.014	19.849	0.016	0.016	0.000	0.000	0.000	0.000
29	A	39	ACE	0	0.059	-0.022	17.540	0.003	0.003	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-1.033	-1.020	17.241	-0.190	-0.190	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.028	-0.002	15.471	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	VAL	0	0.059	0.033	18.145	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	MET	0	-0.044	-0.013	13.884	0.003	0.003	0.000	0.000	0.000	0.000
34	A	44	ASN	0	-0.054	-0.030	19.832	0.013	0.013	0.000	0.000	0.000	0.000
35	A	45	PHE	0	0.026	0.011	17.519	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.940	0.946	23.601	0.111	0.111	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.687	-0.793	27.368	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	48	SER	0	-0.141	-0.107	29.886	0.005	0.005	0.000	0.000	0.000	0.000
39	A	49	SER	0	-0.063	-0.073	32.881	0.005	0.005	0.000	0.000	0.000	0.000
40	A	50	TYR	0	-0.039	-0.003	32.131	0.005	0.005	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.030	-0.030	34.237	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	52	ALA	0	-0.028	-0.037	37.127	0.002	0.002	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-1.020	-1.014	38.862	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.879	-0.905	38.976	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	55	GLY	0	-0.080	-0.026	35.884	0.001	0.001	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.091	0.034	33.321	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	PHE	0	-0.113	-0.065	27.661	0.004	0.004	0.000	0.000	0.000	0.000
48	A	58	HIS	1	0.814	0.900	27.468	0.029	0.029	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.008	0.011	26.682	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.018	-0.010	20.634	0.006	0.006	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.878	-0.885	21.947	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	62	ILE	0	-0.028	-0.016	15.313	0.010	0.010	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.023	0.038	17.917	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.014	-0.008	12.062	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	65	SER	0	0.038	0.039	14.373	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.063	-0.016	12.474	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.008	-0.008	10.666	0.098	0.098	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.016	-0.014	12.673	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.940	-0.961	8.821	-0.307	-0.307	0.000	0.000	0.000	0.000
60	A	70	GLY	0	-0.003	0.001	9.906	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.097	-0.043	4.484	-0.139	-0.018	0.000	-0.017	-0.104	0.000
62	A	72	TRP	0	0.054	0.018	7.566	0.349	0.349	0.000	0.000	0.000	0.000
63	A	73	CYS	0	-0.021	-0.013	8.696	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.023	-0.014	11.376	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.866	-0.947	13.110	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	76	TYR	0	-0.054	-0.083	16.740	0.031	0.031	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.042	-0.014	15.280	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.026	-0.040	19.426	0.016	0.016	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.813	-0.880	23.126	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	80	PHE	0	0.044	-0.001	25.226	0.008	0.008	0.000	0.000	0.000	0.000
71	A	81	ALA	0	0.013	-0.014	28.797	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	TYR	0	-0.002	0.014	32.043	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	VAL	0	0.011	0.023	35.119	0.003	0.003	0.000	0.000	0.000	0.000
74	A	84	GLY	0	-0.011	-0.009	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	85	ASN	0	-0.060	-0.043	41.555	0.001	0.001	0.000	0.000	0.000	0.000
76	A	86	HIS	0	-0.014	-0.014	44.814	0.001	0.001	0.000	0.000	0.000	0.000
77	A	87	PHE	0	-0.054	-0.026	44.238	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.036	0.048	39.728	0.001	0.001	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.917	-0.973	37.321	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.042	-0.026	31.526	0.002	0.002	0.000	0.000	0.000	0.000
81	A	91	GLU	-1	-0.899	-0.943	32.971	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	92	ARG	1	0.922	0.955	27.030	0.045	0.045	0.000	0.000	0.000	0.000
83	A	93	CYS	0	-0.055	-0.020	28.272	0.006	0.006	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.048	-0.033	24.219	0.008	0.008	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.856	-0.904	23.543	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	96	PHE	0	-0.020	-0.020	19.190	0.020	0.020	0.000	0.000	0.000	0.000
87	A	97	ASP	-1	-0.807	-0.907	19.774	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.026	-0.049	15.743	0.030	0.030	0.000	0.000	0.000	0.000
89	A	99	GLN	0	-0.042	-0.010	17.854	0.026	0.026	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.907	0.957	19.395	0.031	0.031	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.031	0.000	20.395	0.012	0.012	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.928	-0.961	21.384	0.022	0.022	0.000	0.000	0.000	0.000
93	A	103	PHE	0	-0.026	-0.027	22.698	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	104	PHE	0	-0.002	-0.009	24.264	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.023	0.010	26.836	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.046	0.023	29.428	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	TYR	0	-0.037	-0.027	32.588	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	HIS	0	-0.012	-0.023	29.807	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.013	0.022	31.890	0.002	0.002	0.000	0.000	0.000	0.000
100	A	110	TRP	0	-0.005	-0.008	26.624	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	ASN	0	-0.062	-0.029	27.582	0.005	0.005	0.000	0.000	0.000	0.000
102	A	112	PRO	0	0.086	0.049	24.965	0.000	0.000	0.000	0.000	0.000	0.000
103	A	113	ILE	0	-0.003	-0.009	18.774	0.009	0.009	0.000	0.000	0.000	0.000
104	A	114	VAL	0	-0.022	-0.021	19.861	0.010	0.010	0.000	0.000	0.000	0.000
105	A	115	GLY	0	-0.005	0.006	20.580	0.016	0.016	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.055	-0.018	22.864	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	117	ARG	1	0.976	0.970	23.197	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.881	-0.944	25.028	0.047	0.047	0.000	0.000	0.000	0.000
109	A	119	ALA	0	0.028	0.027	22.113	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.954	0.975	17.900	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.950	-0.982	20.808	0.070	0.070	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.016	0.016	23.368	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	123	TYR	0	-0.008	-0.024	14.499	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	124	GLN	0	-0.058	-0.033	18.234	0.018	0.018	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.022	-0.005	19.832	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.019	0.021	17.361	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.751	-0.868	14.195	0.039	0.039	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.008	-0.006	18.764	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	129	ASN	0	-0.038	-0.013	20.362	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	130	PHE	0	0.031	0.013	17.150	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	131	LEU	0	0.002	-0.015	14.905	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	132	ALA	0	-0.013	0.003	19.166	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.013	-0.009	22.570	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	134	VAL	0	0.027	0.014	18.687	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	135	ALA	0	-0.049	-0.017	20.114	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	136	THR	0	-0.122	-0.059	21.657	0.004	0.004	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.958	-0.978	24.169	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.035	-0.017	25.547	0.003	0.003	0.000	0.000	0.000	0.000
129	A	139	PHE	0	-0.070	-0.047	22.669	0.002	0.002	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.785	-0.841	26.193	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.964	-0.975	27.439	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	142	ILE	0	0.012	0.003	20.630	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.045	-0.009	23.655	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.007	-0.008	17.106	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.022	-0.014	21.509	0.016	0.016	0.000	0.000	0.000	0.000
136	A	146	NME	0	0.020	0.013	21.572	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )