FMO DATABASE

FMODB ID: 2NR6R

Calculation Name: 2B1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B1L

Chain ID: A

ChEMBL ID:

UniProt ID: P0AA86

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1151694.908508
FMO2-HF: Nuclear repulsion	1100450.287433
FMO2-HF: Total energy	-51244.621075
FMO2-MP2: Total energy	-51393.739437

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:57:MET)

Summations of interaction energy for fragment #1(A:57:MET)

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.
-15.839	-8.607	8.522	-6.376	-9.378	-0.059

Interaction energy analysis for fragmet #1(A:57:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.008

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	59	PHE	0	0.024	0.008	2.818	-2.471	1.083	0.896	-1.708	-2.742	0.004
4	A	60	TYR	0	-0.004	-0.005	5.720	0.295	0.295	0.000	0.000	0.000	0.000
5	A	61	GLN	0	0.003	0.009	9.458	0.177	0.177	0.000	0.000	0.000	0.000
6	A	62	ALA	0	0.058	0.018	12.653	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	63	ASP	-1	-0.835	-0.924	15.298	-0.546	-0.546	0.000	0.000	0.000	0.000
8	A	64	VAL	0	-0.010	0.003	13.194	0.019	0.019	0.000	0.000	0.000	0.000
9	A	65	LEU	0	-0.014	-0.008	11.681	0.001	0.001	0.000	0.000	0.000	0.000
10	A	66	THR	0	0.035	0.020	15.716	0.037	0.037	0.000	0.000	0.000	0.000
11	A	67	GLN	0	-0.063	-0.025	18.978	0.062	0.062	0.000	0.000	0.000	0.000
12	A	68	GLY	0	0.003	0.012	20.981	0.035	0.035	0.000	0.000	0.000	0.000
13	A	69	LYS	1	0.918	0.947	22.983	0.332	0.332	0.000	0.000	0.000	0.000
14	A	70	PRO	0	-0.002	-0.001	22.761	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	71	VAL	0	-0.035	-0.017	18.176	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	72	LEU	0	0.014	0.015	20.620	0.020	0.020	0.000	0.000	0.000	0.000
17	A	73	LEU	0	-0.008	0.000	13.823	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	74	ASN	0	0.000	-0.008	16.593	0.058	0.058	0.000	0.000	0.000	0.000
19	A	75	VAL	0	-0.028	-0.005	14.260	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	76	TRP	0	0.030	-0.001	13.553	0.092	0.092	0.000	0.000	0.000	0.000
21	A	77	ALA	0	0.021	0.002	14.881	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	78	THR	0	-0.061	-0.057	16.264	0.015	0.015	0.000	0.000	0.000	0.000
23	A	79	TRP	0	-0.065	-0.035	15.953	0.007	0.007	0.000	0.000	0.000	0.000
24	A	80	CYS	0	0.026	0.025	20.228	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	81	PRO	0	-0.004	-0.018	21.938	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	82	THR	0	0.028	0.009	25.074	0.005	0.005	0.000	0.000	0.000	0.000
27	A	84	ARG	1	0.837	0.930	21.869	0.063	0.063	0.000	0.000	0.000	0.000
28	A	85	ALA	0	0.029	0.005	23.983	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	86	GLU	-1	-0.797	-0.877	21.021	-0.219	-0.219	0.000	0.000	0.000	0.000
30	A	87	HIS	0	-0.028	-0.017	17.632	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	88	GLN	0	-0.027	-0.026	22.283	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	89	TYR	0	0.014	0.016	25.457	0.002	0.002	0.000	0.000	0.000	0.000
33	A	90	LEU	0	0.031	0.009	19.807	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	91	ASN	0	-0.041	-0.025	22.268	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	92	GLN	0	-0.057	-0.020	24.158	0.003	0.003	0.000	0.000	0.000	0.000
36	A	93	LEU	0	-0.003	-0.006	25.071	0.000	0.000	0.000	0.000	0.000	0.000
37	A	94	SER	0	-0.027	-0.028	21.059	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	95	ALA	0	-0.029	-0.005	24.075	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	96	GLN	0	-0.077	-0.032	27.084	0.014	0.014	0.000	0.000	0.000	0.000
40	A	97	GLY	0	-0.003	0.008	26.454	0.007	0.007	0.000	0.000	0.000	0.000
41	A	98	ILE	0	-0.059	-0.011	23.529	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	99	ARG	1	0.876	0.940	16.563	0.547	0.547	0.000	0.000	0.000	0.000
43	A	100	VAL	0	0.041	0.011	18.037	0.002	0.002	0.000	0.000	0.000	0.000
44	A	101	VAL	0	-0.012	-0.009	12.871	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	102	GLY	0	0.039	0.021	13.560	0.069	0.069	0.000	0.000	0.000	0.000
46	A	103	MET	0	-0.024	-0.003	9.835	-0.125	-0.125	0.000	0.000	0.000	0.000
47	A	104	ASN	0	-0.068	-0.046	10.087	0.172	0.172	0.000	0.000	0.000	0.000
48	A	105	TYR	0	-0.007	-0.023	10.339	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	106	LYS	1	0.924	0.959	10.161	0.314	0.314	0.000	0.000	0.000	0.000
50	A	107	ASP	-1	-0.721	-0.821	11.806	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	108	ASP	-1	-0.857	-0.906	11.827	0.356	0.356	0.000	0.000	0.000	0.000
52	A	109	ARG	1	0.981	0.975	3.642	-0.285	-0.031	0.001	-0.044	-0.211	0.000
53	A	110	GLN	0	0.030	0.014	10.677	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	111	LYS	1	0.864	0.924	13.085	-0.224	-0.224	0.000	0.000	0.000	0.000
55	A	112	ALA	0	0.044	0.035	11.951	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	113	ILE	0	-0.019	-0.017	9.450	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	114	SER	0	-0.042	-0.029	13.371	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	115	TRP	0	0.045	0.023	16.844	0.002	0.002	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.022	-0.015	13.015	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	117	LYS	1	0.889	0.958	16.980	0.035	0.035	0.000	0.000	0.000	0.000
61	A	118	GLU	-1	-0.919	-0.959	18.474	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	119	LEU	0	-0.017	-0.015	20.945	0.003	0.003	0.000	0.000	0.000	0.000
63	A	120	GLY	0	0.015	0.037	20.538	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	121	ASN	0	0.030	-0.004	13.913	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	122	PRO	0	0.033	0.033	17.970	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	123	TYR	0	-0.008	0.005	14.701	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	124	ALA	0	-0.015	0.008	15.932	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	125	LEU	0	-0.025	-0.020	11.546	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	126	SER	0	0.013	-0.001	10.364	0.137	0.137	0.000	0.000	0.000	0.000
70	A	127	LEU	0	-0.042	-0.006	7.103	-0.244	-0.244	0.000	0.000	0.000	0.000
71	A	128	PHE	0	-0.039	-0.037	5.825	0.535	0.535	0.000	0.000	0.000	0.000
72	A	129	ASP	-1	-0.768	-0.886	5.952	-0.865	-0.865	0.000	0.000	0.000	0.000
73	A	130	GLY	0	-0.051	-0.030	2.680	0.344	0.907	0.501	-0.339	-0.725	0.002
74	A	131	ASP	-1	-0.799	-0.893	2.295	-14.287	-11.603	7.124	-4.291	-5.517	-0.065
75	A	132	GLY	0	0.024	0.010	3.810	1.104	1.281	0.000	0.006	-0.183	0.000
76	A	133	MET	0	-0.044	-0.016	6.164	-0.231	-0.231	0.000	0.000	0.000	0.000
77	A	134	LEU	0	0.004	0.003	8.965	0.193	0.193	0.000	0.000	0.000	0.000
78	A	135	GLY	0	-0.007	-0.015	11.785	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	136	LEU	0	-0.014	-0.021	13.831	0.019	0.019	0.000	0.000	0.000	0.000
80	A	137	ASP	-1	-0.885	-0.930	14.129	-0.250	-0.250	0.000	0.000	0.000	0.000
81	A	138	LEU	0	-0.016	-0.006	13.673	0.007	0.007	0.000	0.000	0.000	0.000
82	A	139	GLY	0	-0.004	0.003	16.898	0.025	0.025	0.000	0.000	0.000	0.000
83	A	140	VAL	0	-0.049	-0.028	16.202	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	141	TYR	0	-0.008	-0.011	11.115	0.000	0.000	0.000	0.000	0.000	0.000
85	A	142	GLY	0	-0.005	-0.014	15.395	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	143	ALA	0	-0.033	0.023	16.425	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	144	PRO	0	-0.051	-0.020	18.058	0.024	0.024	0.000	0.000	0.000	0.000
88	A	145	GLU	-1	-0.720	-0.884	19.083	-0.212	-0.212	0.000	0.000	0.000	0.000
89	A	146	THR	0	-0.003	-0.003	19.437	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	147	PHE	0	-0.028	-0.011	18.294	0.024	0.024	0.000	0.000	0.000	0.000
91	A	148	LEU	0	-0.011	0.009	21.019	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	149	ILE	0	-0.010	-0.005	17.526	0.014	0.014	0.000	0.000	0.000	0.000
93	A	150	ASP	-1	-0.722	-0.861	21.785	-0.237	-0.237	0.000	0.000	0.000	0.000
94	A	151	GLY	0	0.030	0.006	22.615	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	152	ASN	0	-0.098	-0.041	23.439	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	153	GLY	0	-0.011	0.002	20.187	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	154	ILE	0	-0.031	-0.015	20.491	0.004	0.004	0.000	0.000	0.000	0.000
98	A	155	ILE	0	0.007	-0.001	18.581	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	156	ARG	1	0.804	0.882	22.653	0.213	0.213	0.000	0.000	0.000	0.000
100	A	157	TYR	0	-0.029	-0.041	24.559	0.016	0.016	0.000	0.000	0.000	0.000
101	A	158	ARG	1	0.796	0.874	20.126	0.186	0.186	0.000	0.000	0.000	0.000
102	A	159	HIS	0	-0.005	0.003	23.818	0.019	0.019	0.000	0.000	0.000	0.000
103	A	160	ALA	0	0.005	0.001	23.727	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	161	GLY	0	-0.002	-0.005	23.995	0.018	0.018	0.000	0.000	0.000	0.000
105	A	162	ASP	-1	-0.914	-0.938	24.239	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	163	LEU	0	0.011	0.019	23.499	0.007	0.007	0.000	0.000	0.000	0.000
107	A	164	ASN	0	-0.007	-0.035	25.925	0.004	0.004	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.027	-0.013	29.132	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	166	ARG	1	0.843	0.940	31.783	0.090	0.090	0.000	0.000	0.000	0.000
110	A	167	VAL	0	0.059	0.052	28.229	0.000	0.000	0.000	0.000	0.000	0.000
111	A	168	TRP	0	0.024	0.001	26.649	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.862	-0.935	30.090	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	170	GLU	-1	-0.892	-0.950	33.700	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	171	GLU	-1	-0.889	-0.919	31.065	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	172	ILE	0	-0.024	-0.021	25.773	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	173	LYS	1	0.850	0.935	29.696	0.127	0.127	0.000	0.000	0.000	0.000
117	A	174	PRO	0	0.029	0.010	31.169	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	175	LEU	0	-0.019	-0.009	29.614	0.000	0.000	0.000	0.000	0.000	0.000
119	A	176	TRP	0	0.043	0.020	23.422	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	177	GLU	-1	-0.922	-0.962	29.149	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	178	LYS	1	0.905	0.962	32.314	0.139	0.139	0.000	0.000	0.000	0.000
122	A	179	TYR	0	0.041	-0.007	28.139	0.006	0.006	0.000	0.000	0.000	0.000
123	A	180	SER	0	-0.026	-0.021	29.262	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	181	LYS	1	0.873	0.927	30.202	0.144	0.144	0.000	0.000	0.000	0.000
125	A	182	GLU	-1	-0.946	-0.952	30.833	-0.143	-0.143	0.000	0.000	0.000	0.000
126	A	183	ALA	0	-0.028	-0.002	27.923	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	184	ALA	0	-0.089	-0.033	29.819	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:MET)