FMO DATABASE

FMODB ID: NN7JQ

Calculation Name: 2A6M-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A6M

Chain ID: B

ChEMBL ID:

UniProt ID: Q933Z0

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1375427.358195
FMO2-HF: Nuclear repulsion	1313978.449881
FMO2-HF: Total energy	-61448.908313
FMO2-MP2: Total energy	-61628.099329

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:3:ASN)

Summations of interaction energy for fragment #1(B:3:ASN)

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.
-7.162	-2.643	0.471	-1.82	-3.171	0.01

Interaction energy analysis for fragmet #1(B:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.020

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	B	5	VAL	0	0.004	0.020	2.721	-5.043	-0.947	0.473	-1.777	-2.793	0.010
4	B	6	LEU	0	0.015	0.026	4.372	1.176	1.390	-0.001	-0.020	-0.193	0.000
5	B	7	TYR	0	0.010	-0.010	4.215	-1.835	-1.626	-0.001	-0.023	-0.185	0.000
6	B	8	LYS	1	0.924	0.960	9.036	-0.946	-0.946	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.037	0.022	12.753	0.051	0.051	0.000	0.000	0.000	0.000
8	B	10	ASN	0	-0.048	-0.031	14.974	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	11	HIS	0	0.032	0.002	18.496	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	12	ASN	0	-0.049	-0.020	21.567	-0.027	-0.027	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.053	0.025	25.058	0.002	0.002	0.000	0.000	0.000	0.000
12	B	14	VAL	0	-0.001	0.006	28.190	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	15	TYR	0	-0.021	-0.027	30.357	0.002	0.002	0.000	0.000	0.000	0.000
14	B	16	SER	0	0.040	0.034	34.208	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	17	CYS	0	-0.049	-0.014	33.653	0.001	0.001	0.000	0.000	0.000	0.000
16	B	18	LYS	1	0.867	0.941	37.265	-0.076	-0.076	0.000	0.000	0.000	0.000
17	B	19	TYR	0	-0.001	-0.014	35.013	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	20	HIS	0	0.036	0.027	41.474	0.000	0.000	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.058	-0.052	39.619	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	VAL	0	0.066	0.036	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	TRP	0	-0.034	-0.007	41.133	0.000	0.000	0.000	0.000	0.000	0.000
22	B	24	CYS	0	0.003	0.000	46.283	0.000	0.000	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.026	0.014	47.836	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.940	0.959	47.337	0.006	0.006	0.000	0.000	0.000	0.000
25	B	27	TYR	0	-0.067	-0.050	50.279	0.000	0.000	0.000	0.000	0.000	0.000
26	B	28	ARG	1	0.888	0.929	52.460	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.949	0.987	53.874	0.003	0.003	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.898	0.947	54.275	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	31	VAL	0	-0.010	-0.023	51.874	0.000	0.000	0.000	0.000	0.000	0.000
30	B	32	LEU	0	-0.065	-0.013	49.358	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	VAL	0	0.067	0.020	52.846	0.001	0.001	0.000	0.000	0.000	0.000
32	B	34	GLY	0	0.048	0.023	54.427	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ALA	0	0.040	0.011	52.519	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.007	0.010	49.827	0.001	0.001	0.000	0.000	0.000	0.000
35	B	37	GLU	-1	-0.886	-0.928	49.337	0.013	0.013	0.000	0.000	0.000	0.000
36	B	38	MET	0	0.015	0.006	49.174	0.002	0.002	0.000	0.000	0.000	0.000
37	B	39	ARG	1	0.868	0.890	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.053	-0.021	44.196	0.000	0.000	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.854	0.908	44.113	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	42	GLU	-1	-0.816	-0.885	43.792	0.010	0.010	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.009	-0.001	39.580	0.001	0.001	0.000	0.000	0.000	0.000
42	B	44	ILE	0	-0.016	-0.020	39.491	0.002	0.002	0.000	0.000	0.000	0.000
43	B	45	GLN	0	0.045	0.022	39.108	0.005	0.005	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.895	-0.943	37.141	0.012	0.012	0.000	0.000	0.000	0.000
45	B	47	VAL	0	-0.048	-0.042	34.340	0.002	0.002	0.000	0.000	0.000	0.000
46	B	48	ALA	0	-0.029	-0.018	34.250	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	LYS	1	0.940	0.967	34.432	-0.031	-0.031	0.000	0.000	0.000	0.000
48	B	50	GLU	-1	-0.842	-0.871	30.785	0.018	0.018	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.101	-0.049	29.185	0.003	0.003	0.000	0.000	0.000	0.000
50	B	52	ARG	1	0.850	0.921	25.597	-0.107	-0.107	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.018	-0.005	32.155	0.005	0.005	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.869	-0.938	35.317	0.050	0.050	0.000	0.000	0.000	0.000
53	B	55	ILE	0	-0.061	-0.046	38.480	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	56	ILE	0	-0.014	0.000	41.517	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.911	-0.960	44.176	0.030	0.030	0.000	0.000	0.000	0.000
56	B	58	MET	0	-0.043	-0.013	44.235	0.000	0.000	0.000	0.000	0.000	0.000
57	B	59	GLN	0	0.044	0.043	47.271	0.000	0.000	0.000	0.000	0.000	0.000
58	B	60	THR	0	0.046	0.008	49.385	0.000	0.000	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.779	-0.887	51.611	0.012	0.012	0.000	0.000	0.000	0.000
60	B	62	LYS	1	0.832	0.901	54.833	-0.013	-0.013	0.000	0.000	0.000	0.000
61	B	63	ASP	-1	-0.840	-0.891	53.765	0.009	0.009	0.000	0.000	0.000	0.000
62	B	64	HIS	0	-0.010	-0.029	50.272	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	ILE	0	-0.007	0.005	45.839	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	HIS	0	-0.001	0.004	47.460	0.002	0.002	0.000	0.000	0.000	0.000
65	B	67	ILE	0	-0.024	-0.026	42.078	0.000	0.000	0.000	0.000	0.000	0.000
66	B	68	LEU	0	0.045	0.051	44.121	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	ALA	0	-0.001	-0.012	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	ASP	-1	-0.771	-0.881	36.152	0.082	0.082	0.000	0.000	0.000	0.000
69	B	71	ILE	0	-0.038	-0.031	33.208	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	72	ASP	-1	-0.700	-0.811	28.761	0.127	0.127	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.016	-0.025	29.798	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	74	SER	0	-0.061	-0.041	24.983	0.008	0.008	0.000	0.000	0.000	0.000
73	B	75	PHE	0	-0.058	-0.012	25.481	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	76	GLY	0	0.027	0.011	28.036	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.043	0.011	31.048	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	78	MET	0	0.048	0.018	32.694	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	79	LYS	1	0.921	0.983	27.847	-0.034	-0.034	0.000	0.000	0.000	0.000
78	B	80	PHE	0	0.075	0.044	31.593	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	81	ILE	0	0.022	0.017	34.294	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.939	0.957	32.124	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	83	THR	0	-0.026	-0.025	32.271	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	84	ALA	0	0.042	0.036	34.582	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	85	LYS	1	0.837	0.927	37.962	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.018	0.007	36.910	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	87	ARG	1	0.780	0.863	33.157	-0.011	-0.011	0.000	0.000	0.000	0.000
86	B	88	SER	0	0.041	-0.002	38.128	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	89	SER	0	-0.019	-0.027	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	ARG	1	0.911	0.957	35.196	0.016	0.016	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.022	0.007	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	92	LEU	0	0.062	0.033	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	93	ARG	0	-0.004	0.014	45.109	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	GLN	0	-0.058	-0.038	41.462	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.830	-0.895	45.596	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	96	PHE	0	0.015	0.009	48.334	0.001	0.001	0.000	0.000	0.000	0.000
95	B	97	ASN	0	0.084	0.019	50.857	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	98	HIS	0	-0.031	-0.020	52.829	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	99	LEU	0	-0.011	-0.016	49.594	0.001	0.001	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.965	0.988	48.435	0.018	0.018	0.000	0.000	0.000	0.000
99	B	101	THR	0	-0.043	-0.014	49.823	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.940	0.980	52.953	0.007	0.007	0.000	0.000	0.000	0.000
101	B	103	LEU	0	-0.070	-0.036	50.567	0.002	0.002	0.000	0.000	0.000	0.000
102	B	104	PRO	0	0.030	0.026	48.568	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	105	THR	0	0.007	-0.002	44.482	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	106	LEU	0	0.053	0.042	44.855	0.001	0.001	0.000	0.000	0.000	0.000
105	B	107	TRP	0	0.018	0.018	42.254	0.002	0.002	0.000	0.000	0.000	0.000
106	B	108	THR	0	0.015	0.018	45.484	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	109	ASN	0	-0.001	-0.005	41.899	0.002	0.002	0.000	0.000	0.000	0.000
108	B	110	SER	0	0.031	0.011	42.083	0.003	0.003	0.000	0.000	0.000	0.000
109	B	111	CYS	0	-0.016	-0.014	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	112	PHE	0	0.004	0.023	44.013	0.000	0.000	0.000	0.000	0.000	0.000
111	B	113	ILE	0	-0.005	-0.021	39.244	0.001	0.001	0.000	0.000	0.000	0.000
112	B	114	SER	0	0.042	0.026	42.704	0.000	0.000	0.000	0.000	0.000	0.000
113	B	115	THR	0	-0.006	0.010	39.320	0.000	0.000	0.000	0.000	0.000	0.000
114	B	116	VAL	0	0.013	0.005	42.205	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	117	GLY	0	0.024	-0.002	42.773	0.003	0.003	0.000	0.000	0.000	0.000
116	B	118	GLY	0	-0.004	0.024	44.113	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	119	ALA	0	-0.046	-0.053	41.693	0.003	0.003	0.000	0.000	0.000	0.000
118	B	120	PRO	0	0.008	0.012	43.760	0.000	0.000	0.000	0.000	0.000	0.000
119	B	121	LEU	0	0.100	0.050	42.445	0.002	0.002	0.000	0.000	0.000	0.000
120	B	122	ASN	0	-0.014	-0.004	42.264	0.004	0.004	0.000	0.000	0.000	0.000
121	B	123	VAL	0	0.028	0.008	38.429	0.003	0.003	0.000	0.000	0.000	0.000
122	B	124	VAL	0	0.054	0.022	37.160	0.007	0.007	0.000	0.000	0.000	0.000
123	B	125	LYS	1	0.883	0.937	37.631	-0.087	-0.087	0.000	0.000	0.000	0.000
124	B	126	GLN	0	0.019	0.031	38.756	0.006	0.006	0.000	0.000	0.000	0.000
125	B	127	TYR	0	0.052	0.022	29.556	0.009	0.009	0.000	0.000	0.000	0.000
126	B	128	ILE	0	-0.007	-0.007	34.085	0.010	0.010	0.000	0.000	0.000	0.000
127	B	129	GLU	-1	-0.810	-0.896	34.723	0.111	0.111	0.000	0.000	0.000	0.000
128	B	130	ASN	0	-0.070	-0.047	34.599	0.000	0.000	0.000	0.000	0.000	0.000
129	B	131	GLN	0	0.009	0.034	29.069	0.012	0.012	0.000	0.000	0.000	0.000
130	B	132	GLN	0	-0.022	-0.049	26.594	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	133	ASN	0	0.068	0.020	29.550	0.001	0.001	0.000	0.000	0.000	0.000
132	B	134	SER	0	0.014	0.026	27.440	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	135	ASN	0	-0.034	-0.014	28.490	0.007	0.007	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.937	0.972	25.089	-0.245	-0.245	0.000	0.000	0.000	0.000
135	B	137	PRO	0	-0.009	0.017	30.344	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	138	LYS	1	0.986	0.975	31.283	-0.110	-0.110	0.000	0.000	0.000	0.000
137	B	139	GLN	0	0.022	-0.002	33.268	0.012	0.012	0.000	0.000	0.000	0.000
138	B	140	LYS	1	0.925	0.957	28.685	-0.182	-0.182	0.000	0.000	0.000	0.000
139	B	141	GLU	-1	-0.818	-0.901	26.980	0.222	0.222	0.000	0.000	0.000	0.000
140	B	142	LYS	1	0.920	0.987	30.691	-0.121	-0.121	0.000	0.000	0.000	0.000
141	B	143	TRP	0	-0.010	-0.030	32.913	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	144	LYS	1	0.836	0.903	25.260	-0.233	-0.233	0.000	0.000	0.000	0.000
143	B	145	SER	0	-0.003	0.006	32.232	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	146	TYR	0	-0.038	-0.019	33.587	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	147	VAL	0	-0.060	-0.017	33.793	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	148	ASP	-1	-0.872	-0.929	35.436	0.083	0.083	0.000	0.000	0.000	0.000
147	B	149	ASN	0	-0.083	-0.044	31.399	0.014	0.014	0.000	0.000	0.000	0.000
148	B	150	LEU	0	-0.021	-0.015	32.398	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	151	GLN	0	0.055	0.034	34.264	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	152	THR	0	-0.065	-0.019	32.410	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASN)