FMO DATABASE

FMODB ID: 8964Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1374265.008464
FMO2-HF: Nuclear repulsion	1312817.829036
FMO2-HF: Total energy	-61447.179428
FMO2-MP2: Total energy	-61626.545233

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.
-8.082	-3.485	0.703	-1.907	-3.393	0.013

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 : 0.036 / q_NPA : -0.009

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	0.005	0.022	2.580	-5.792	-1.546	0.705	-1.880	-3.072	0.013
4	B	6	LEU	0	0.018	0.025	4.436	0.875	1.065	-0.001	-0.021	-0.168	0.000
5	B	7	TYR	0	0.007	-0.011	4.589	-1.445	-1.284	-0.001	-0.006	-0.153	0.000
6	B	8	LYS	1	0.951	0.979	9.108	-1.136	-1.136	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.028	0.007	12.828	0.075	0.075	0.000	0.000	0.000	0.000
8	B	10	ASN	0	-0.059	-0.031	15.053	-0.043	-0.043	0.000	0.000	0.000	0.000
9	B	11	HIS	0	0.040	0.009	18.785	0.005	0.005	0.000	0.000	0.000	0.000
10	B	12	ASN	0	-0.062	-0.029	21.647	-0.037	-0.037	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.061	0.031	25.137	0.009	0.009	0.000	0.000	0.000	0.000
12	B	14	VAL	0	0.001	0.008	28.269	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	15	TYR	0	-0.020	-0.031	30.960	0.005	0.005	0.000	0.000	0.000	0.000
14	B	16	SER	0	0.023	0.006	34.289	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	17	CYS	0	-0.035	-0.014	33.861	0.003	0.003	0.000	0.000	0.000	0.000
16	B	18	LYS	1	0.911	0.998	37.370	-0.087	-0.087	0.000	0.000	0.000	0.000
17	B	19	TYR	0	-0.019	-0.011	35.786	0.003	0.003	0.000	0.000	0.000	0.000
18	B	20	HIS	0	0.032	0.021	41.595	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.063	-0.054	40.406	0.001	0.001	0.000	0.000	0.000	0.000
20	B	22	VAL	0	0.079	0.048	43.828	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	23	TRP	0	-0.041	-0.015	41.498	0.002	0.002	0.000	0.000	0.000	0.000
22	B	24	CYS	0	0.007	-0.001	46.423	0.000	0.000	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.023	0.008	47.976	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.987	0.994	47.877	0.011	0.011	0.000	0.000	0.000	0.000
25	B	27	TYR	0	-0.085	-0.055	50.426	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	28	ARG	1	0.845	0.878	52.605	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.952	0.988	54.016	0.008	0.008	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.964	0.986	54.393	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	31	VAL	0	-0.005	-0.022	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	LEU	0	-0.063	-0.015	49.611	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	VAL	0	0.076	0.031	52.931	0.002	0.002	0.000	0.000	0.000	0.000
32	B	34	GLY	0	0.045	0.019	54.486	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	35	ALA	0	0.042	0.014	52.462	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.017	0.008	49.977	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	GLU	-1	-0.937	-0.963	49.392	0.005	0.005	0.000	0.000	0.000	0.000
36	B	38	MET	0	0.008	0.000	49.224	0.002	0.002	0.000	0.000	0.000	0.000
37	B	39	ARG	1	0.934	0.957	42.867	0.019	0.019	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.052	-0.018	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.943	0.959	44.167	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	42	GLU	-1	-0.851	-0.926	43.827	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.017	-0.002	39.636	0.000	0.000	0.000	0.000	0.000	0.000
42	B	44	ILE	0	-0.016	-0.024	39.527	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	GLN	0	0.028	0.016	39.155	0.005	0.005	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.954	-0.965	37.327	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	47	VAL	0	-0.034	-0.033	34.396	0.001	0.001	0.000	0.000	0.000	0.000
46	B	48	ALA	0	-0.025	-0.018	34.294	0.004	0.004	0.000	0.000	0.000	0.000
47	B	49	LYS	1	0.958	0.972	34.467	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	50	GLU	-1	-0.812	-0.850	30.785	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.115	-0.052	29.419	0.002	0.002	0.000	0.000	0.000	0.000
50	B	52	ARG	1	0.916	0.969	25.026	-0.087	-0.087	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.014	0.002	32.187	0.008	0.008	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.891	-0.946	35.370	0.041	0.041	0.000	0.000	0.000	0.000
53	B	55	ILE	0	-0.061	-0.047	38.519	0.001	0.001	0.000	0.000	0.000	0.000
54	B	56	ILE	0	0.010	0.015	41.566	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.910	-0.962	44.226	0.029	0.029	0.000	0.000	0.000	0.000
56	B	58	MET	0	-0.047	-0.014	44.780	0.000	0.000	0.000	0.000	0.000	0.000
57	B	59	GLN	0	0.005	0.015	47.338	0.000	0.000	0.000	0.000	0.000	0.000
58	B	60	THR	0	0.026	-0.012	49.283	0.001	0.001	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.879	-0.916	51.694	0.011	0.011	0.000	0.000	0.000	0.000
60	B	62	LYS	1	0.904	0.934	54.928	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	63	ASP	-1	-0.808	-0.875	53.897	0.007	0.007	0.000	0.000	0.000	0.000
62	B	64	HIS	0	-0.006	-0.015	50.396	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	ILE	0	-0.002	0.021	45.739	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	66	HIS	0	0.022	0.015	47.040	0.004	0.004	0.000	0.000	0.000	0.000
65	B	67	ILE	0	-0.030	-0.027	41.996	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	68	LEU	0	0.057	0.051	44.251	0.003	0.003	0.000	0.000	0.000	0.000
67	B	69	ALA	0	-0.007	-0.014	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	70	ASP	-1	-0.798	-0.910	36.094	0.090	0.090	0.000	0.000	0.000	0.000
69	B	71	ILE	0	-0.045	-0.031	33.451	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	72	ASP	-1	-0.767	-0.872	28.993	0.135	0.135	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.014	-0.028	29.773	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	74	SER	0	-0.037	-0.020	25.166	0.014	0.014	0.000	0.000	0.000	0.000
73	B	75	PHE	0	-0.064	-0.015	25.738	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	76	GLY	0	0.030	0.013	28.145	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.058	0.020	31.180	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	78	MET	0	0.041	0.009	32.877	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	79	LYS	1	0.966	1.002	27.332	-0.017	-0.017	0.000	0.000	0.000	0.000
78	B	80	PHE	0	0.075	0.060	31.725	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	81	ILE	0	0.017	0.021	34.402	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.918	0.943	32.286	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	83	THR	0	-0.031	-0.042	32.476	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	84	ALA	0	0.024	0.026	34.684	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	85	LYS	1	0.839	0.914	38.053	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.014	0.007	37.021	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	87	ARG	1	0.760	0.840	32.845	0.016	0.016	0.000	0.000	0.000	0.000
86	B	88	SER	0	0.048	0.024	38.205	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	89	SER	0	-0.001	-0.022	41.290	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	ARG	1	0.914	0.963	35.446	0.042	0.042	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.019	0.002	39.190	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	92	LEU	0	0.059	0.033	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	93	ARG	0	-0.061	0.062	45.349	0.002	0.002	0.000	0.000	0.000	0.000
92	B	94	GLN	0	-0.057	-0.031	41.556	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.868	-0.931	45.280	-0.026	-0.026	0.000	0.000	0.000	0.000
94	B	96	PHE	0	0.021	0.013	48.375	0.002	0.002	0.000	0.000	0.000	0.000
95	B	97	ASN	0	0.100	0.024	50.929	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	98	HIS	0	-0.043	-0.040	52.898	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	99	LEU	0	0.053	-0.061	49.414	0.001	0.001	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.925	0.984	48.740	0.034	0.034	0.000	0.000	0.000	0.000
99	B	101	THR	0	-0.063	-0.025	49.920	0.000	0.000	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.927	0.986	53.058	0.017	0.017	0.000	0.000	0.000	0.000
101	B	103	LEU	0	-0.079	-0.027	50.750	0.003	0.003	0.000	0.000	0.000	0.000
102	B	104	PRO	0	0.017	0.017	48.926	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	105	THR	0	0.017	-0.005	44.861	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	106	LEU	0	0.083	0.033	45.160	0.001	0.001	0.000	0.000	0.000	0.000
105	B	107	TRP	0	-0.005	0.010	42.482	0.004	0.004	0.000	0.000	0.000	0.000
106	B	108	THR	0	0.009	0.023	45.600	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	109	ASN	0	-0.009	-0.014	42.111	0.002	0.002	0.000	0.000	0.000	0.000
108	B	110	SER	0	0.037	0.011	42.267	0.004	0.004	0.000	0.000	0.000	0.000
109	B	111	CYS	0	-0.038	-0.030	41.556	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	112	PHE	0	0.013	0.032	44.177	0.001	0.001	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.026	-0.014	39.491	0.000	0.000	0.000	0.000	0.000	0.000
112	B	114	SER	0	-0.001	0.004	42.864	0.001	0.001	0.000	0.000	0.000	0.000
113	B	115	THR	0	-0.004	0.008	39.390	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	116	VAL	0	0.046	0.029	42.351	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	117	GLY	0	0.015	-0.011	42.894	0.004	0.004	0.000	0.000	0.000	0.000
116	B	118	GLY	0	-0.002	0.024	44.227	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	119	ALA	0	-0.052	-0.057	41.805	0.002	0.002	0.000	0.000	0.000	0.000
118	B	120	PRO	0	0.011	0.015	43.838	0.001	0.001	0.000	0.000	0.000	0.000
119	B	121	LEU	0	0.111	0.056	42.531	0.003	0.003	0.000	0.000	0.000	0.000
120	B	122	ASN	0	-0.022	-0.010	42.332	0.005	0.005	0.000	0.000	0.000	0.000
121	B	123	VAL	0	0.018	0.000	38.552	0.003	0.003	0.000	0.000	0.000	0.000
122	B	124	VAL	0	0.066	0.030	37.464	0.008	0.008	0.000	0.000	0.000	0.000
123	B	125	LYS	1	1.005	1.005	37.697	-0.099	-0.099	0.000	0.000	0.000	0.000
124	B	126	GLN	0	0.020	0.024	38.338	0.005	0.005	0.000	0.000	0.000	0.000
125	B	127	TYR	0	0.036	0.001	29.690	0.009	0.009	0.000	0.000	0.000	0.000
126	B	128	ILE	0	-0.021	-0.010	34.149	0.012	0.012	0.000	0.000	0.000	0.000
127	B	129	GLU	-1	-0.915	-0.961	34.781	0.152	0.152	0.000	0.000	0.000	0.000
128	B	130	ASN	0	-0.115	-0.065	34.470	0.000	0.000	0.000	0.000	0.000	0.000
129	B	131	GLN	0	-0.025	-0.002	28.926	0.008	0.008	0.000	0.000	0.000	0.000
130	B	132	GLN	0	-0.052	-0.066	27.040	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	133	ASN	0	0.075	0.022	29.627	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	134	SER	0	-0.023	0.012	27.468	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	135	ASN	0	0.019	0.008	28.526	0.008	0.008	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.992	1.000	24.894	-0.303	-0.303	0.000	0.000	0.000	0.000
135	B	137	PRO	0	-0.030	0.008	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	138	LYS	1	1.013	0.986	31.336	-0.130	-0.130	0.000	0.000	0.000	0.000
137	B	139	GLN	0	0.007	-0.009	33.324	0.018	0.018	0.000	0.000	0.000	0.000
138	B	140	LYS	1	0.972	1.010	28.014	-0.226	-0.226	0.000	0.000	0.000	0.000
139	B	141	GLU	-1	-0.974	-0.996	26.966	0.217	0.217	0.000	0.000	0.000	0.000
140	B	142	LYS	1	0.941	1.008	30.757	-0.137	-0.137	0.000	0.000	0.000	0.000
141	B	143	TRP	0	-0.027	-0.014	32.787	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	144	LYS	1	0.921	0.945	25.518	-0.265	-0.265	0.000	0.000	0.000	0.000
143	B	145	SER	0	0.025	0.021	32.306	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	146	TYR	0	-0.015	-0.016	33.662	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	147	VAL	0	-0.067	-0.017	33.865	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	148	ASP	-1	-0.884	-0.935	35.517	0.081	0.081	0.000	0.000	0.000	0.000
147	B	149	ASN	0	-0.052	-0.026	31.754	0.014	0.014	0.000	0.000	0.000	0.000
148	B	150	LEU	0	-0.042	-0.018	32.035	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	151	GLN	0	0.033	0.016	34.247	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	152	THR	0	-0.020	0.005	32.770	-0.006	-0.006	0.000	0.000	0.000	0.000

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