FMO DATABASE

FMODB ID: VR861

Calculation Name: 1B9L-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B9L

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC19

Base Structure: X-ray

Registration Date: 2021-09-07

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	120
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1007066.47781
FMO2-HF: Nuclear repulsion	958831.252968
FMO2-HF: Total energy	-48235.224841
FMO2-MP2: Total energy	-48379.132763

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.51	2.467	-0.006	-0.439	-0.512	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.001

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].
3	A	3	GLN	0	0.022	0.017	3.821	0.926	1.883	-0.006	-0.439	-0.512
4	A	4	PRO	0	-0.001	-0.015	6.947	0.166	0.166	0.000	0.000	0.000
5	A	5	ALA	0	0.028	0.019	9.732	0.154	0.154	0.000	0.000	0.000
6	A	6	ALA	0	-0.024	-0.002	12.494	-0.050	-0.050	0.000	0.000	0.000
7	A	7	ILE	0	-0.013	-0.017	14.347	0.060	0.060	0.000	0.000	0.000
8	A	8	ILE	0	-0.028	-0.009	16.976	-0.001	-0.001	0.000	0.000	0.000
9	A	9	ARG	1	0.940	0.957	17.421	0.229	0.229	0.000	0.000	0.000
10	A	10	ILE	0	-0.010	0.009	22.856	-0.001	-0.001	0.000	0.000	0.000
11	A	11	LYS	1	0.959	0.958	22.144	0.158	0.158	0.000	0.000	0.000
12	A	12	ASN	0	-0.020	-0.017	27.850	0.006	0.006	0.000	0.000	0.000
13	A	13	LEU	0	0.017	0.027	31.432	0.003	0.003	0.000	0.000	0.000
14	A	14	ARG	1	0.935	0.962	33.216	0.069	0.069	0.000	0.000	0.000
15	A	15	LEU	0	0.047	0.024	36.724	0.000	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.918	0.944	39.401	0.045	0.045	0.000	0.000	0.000
17	A	17	THR	0	-0.016	-0.030	41.666	0.001	0.001	0.000	0.000	0.000
18	A	18	PHE	0	-0.022	0.003	44.220	0.001	0.001	0.000	0.000	0.000
19	A	19	ILE	0	0.036	0.016	41.022	-0.001	-0.001	0.000	0.000	0.000
20	A	20	GLY	0	0.030	0.025	45.188	0.001	0.001	0.000	0.000	0.000
21	A	21	ILE	0	-0.019	-0.028	47.602	0.000	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.945	0.977	50.913	0.026	0.026	0.000	0.000	0.000
23	A	23	GLU	-1	-0.854	-0.941	52.846	-0.024	-0.024	0.000	0.000	0.000
24	A	24	GLU	-1	-0.941	-0.967	52.310	-0.028	-0.028	0.000	0.000	0.000
25	A	25	GLU	-1	-0.867	-0.934	47.623	-0.033	-0.033	0.000	0.000	0.000
26	A	26	ILE	0	-0.042	-0.003	49.573	-0.002	-0.002	0.000	0.000	0.000
27	A	27	ASN	0	-0.025	-0.018	51.799	-0.001	-0.001	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.012	51.252	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.809	0.911	44.841	0.042	0.042	0.000	0.000	0.000
30	A	30	GLN	0	0.022	-0.003	44.282	0.001	0.001	0.000	0.000	0.000
31	A	31	ASP	-1	-0.841	-0.900	41.407	-0.047	-0.047	0.000	0.000	0.000
32	A	32	ILE	0	0.001	-0.003	37.899	0.001	0.001	0.000	0.000	0.000
33	A	33	VAL	0	-0.055	-0.023	32.936	-0.002	-0.002	0.000	0.000	0.000
34	A	34	ILE	0	0.029	0.015	31.207	0.000	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.004	0.006	27.409	-0.014	-0.014	0.000	0.000	0.000
36	A	36	VAL	0	0.023	0.020	25.610	0.001	0.001	0.000	0.000	0.000
37	A	37	THR	0	-0.020	-0.008	20.457	-0.016	-0.016	0.000	0.000	0.000
38	A	38	ILE	0	0.030	0.015	21.182	0.008	0.008	0.000	0.000	0.000
39	A	39	HIS	0	-0.006	0.006	16.450	-0.045	-0.045	0.000	0.000	0.000
40	A	40	TYR	0	0.045	0.005	16.727	0.024	0.024	0.000	0.000	0.000
41	A	41	PRO	0	0.020	0.028	14.253	-0.059	-0.059	0.000	0.000	0.000
42	A	42	ALA	0	0.016	0.005	10.617	0.013	0.013	0.000	0.000	0.000
43	A	43	ASP	-1	-0.880	-0.933	12.138	-0.424	-0.424	0.000	0.000	0.000
44	A	44	LYS	1	0.970	0.977	13.310	0.243	0.243	0.000	0.000	0.000
45	A	45	ALA	0	-0.045	-0.012	14.956	0.024	0.024	0.000	0.000	0.000
46	A	46	ARG	1	0.899	0.937	12.923	0.524	0.524	0.000	0.000	0.000
47	A	47	THR	0	-0.013	0.025	16.635	0.029	0.029	0.000	0.000	0.000
48	A	48	SER	0	0.014	-0.015	19.294	0.025	0.025	0.000	0.000	0.000
49	A	49	GLU	-1	-1.033	-0.992	21.425	-0.168	-0.168	0.000	0.000	0.000
50	A	50	ASP	-1	-0.958	-0.977	22.186	-0.141	-0.141	0.000	0.000	0.000
51	A	51	ILE	0	-0.012	-0.010	21.719	0.013	0.013	0.000	0.000	0.000
52	A	52	ASN	0	0.007	-0.005	25.214	-0.004	-0.004	0.000	0.000	0.000
53	A	53	ASP	-1	-0.957	-0.968	26.731	-0.107	-0.107	0.000	0.000	0.000
54	A	54	ALA	0	-0.001	0.000	23.951	-0.008	-0.008	0.000	0.000	0.000
55	A	55	LEU	0	-0.019	0.006	21.596	0.012	0.012	0.000	0.000	0.000
56	A	56	ASN	0	0.087	0.031	24.355	-0.011	-0.011	0.000	0.000	0.000
57	A	57	TYR	0	0.058	0.016	23.922	0.016	0.016	0.000	0.000	0.000
58	A	58	ARG	1	0.967	0.982	26.810	0.132	0.132	0.000	0.000	0.000
59	A	59	THR	0	-0.031	-0.003	29.989	0.010	0.010	0.000	0.000	0.000
60	A	60	VAL	0	0.036	0.026	27.020	0.006	0.006	0.000	0.000	0.000
61	A	61	THR	0	0.020	-0.005	29.779	0.006	0.006	0.000	0.000	0.000
62	A	62	LYS	1	0.911	0.970	31.972	0.078	0.078	0.000	0.000	0.000
63	A	63	ASN	0	0.017	-0.008	33.145	0.008	0.008	0.000	0.000	0.000
64	A	64	ILE	0	0.032	0.023	30.599	0.004	0.004	0.000	0.000	0.000
65	A	65	ILE	0	0.011	-0.001	35.056	0.004	0.004	0.000	0.000	0.000
66	A	66	GLN	0	-0.030	-0.013	37.613	0.001	0.001	0.000	0.000	0.000
67	A	67	HIS	0	-0.035	-0.017	38.004	0.004	0.004	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.010	36.952	0.003	0.003	0.000	0.000	0.000
69	A	69	GLU	-1	-0.939	-0.962	40.149	-0.051	-0.051	0.000	0.000	0.000
70	A	70	ASN	0	-0.049	-0.005	42.950	0.004	0.004	0.000	0.000	0.000
71	A	71	ASN	0	-0.022	-0.011	42.934	0.004	0.004	0.000	0.000	0.000
72	A	72	ARG	1	0.848	0.930	45.437	0.034	0.034	0.000	0.000	0.000
73	A	73	PHE	0	-0.012	0.001	40.765	0.000	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.004	0.005	44.763	0.001	0.001	0.000	0.000	0.000
75	A	75	LEU	0	0.010	-0.010	42.184	0.002	0.002	0.000	0.000	0.000
76	A	76	LEU	0	0.062	0.029	37.639	-0.002	-0.002	0.000	0.000	0.000
77	A	77	GLU	-1	-0.847	-0.920	37.296	-0.045	-0.045	0.000	0.000	0.000
78	A	78	LYS	1	0.923	0.962	37.301	0.036	0.036	0.000	0.000	0.000
79	A	79	LEU	0	0.026	0.029	37.426	-0.002	-0.002	0.000	0.000	0.000
80	A	80	THR	0	0.018	-0.028	32.499	-0.004	-0.004	0.000	0.000	0.000
81	A	81	GLN	0	-0.041	-0.011	32.562	-0.003	-0.003	0.000	0.000	0.000
82	A	82	ASP	-1	-0.821	-0.916	33.938	-0.059	-0.059	0.000	0.000	0.000
83	A	83	VAL	0	-0.018	-0.012	31.681	-0.004	-0.004	0.000	0.000	0.000
84	A	84	LEU	0	-0.030	-0.021	27.549	-0.008	-0.008	0.000	0.000	0.000
85	A	85	ASP	-1	-0.872	-0.954	29.704	-0.077	-0.077	0.000	0.000	0.000
86	A	86	ILE	0	-0.007	-0.001	31.058	-0.005	-0.005	0.000	0.000	0.000
87	A	87	ALA	0	-0.083	-0.041	27.250	-0.007	-0.007	0.000	0.000	0.000
88	A	88	ARG	1	0.799	0.893	26.273	0.074	0.074	0.000	0.000	0.000
89	A	89	GLU	-1	-0.952	-0.959	27.259	-0.086	-0.086	0.000	0.000	0.000
90	A	90	HIS	0	0.009	0.003	24.298	-0.002	-0.002	0.000	0.000	0.000
91	A	91	HIS	0	0.069	0.027	24.679	-0.004	-0.004	0.000	0.000	0.000
92	A	92	TRP	0	-0.062	-0.038	20.613	-0.017	-0.017	0.000	0.000	0.000
93	A	93	VAL	0	-0.057	-0.026	20.407	-0.026	-0.026	0.000	0.000	0.000
94	A	94	THR	0	-0.025	-0.013	17.008	0.002	0.002	0.000	0.000	0.000
95	A	95	TYR	0	-0.068	-0.051	19.126	0.018	0.018	0.000	0.000	0.000
96	A	96	ALA	0	-0.005	-0.001	21.067	-0.016	-0.016	0.000	0.000	0.000
97	A	97	GLU	-1	-0.873	-0.944	22.957	-0.109	-0.109	0.000	0.000	0.000
98	A	98	VAL	0	-0.022	-0.011	25.319	-0.007	-0.007	0.000	0.000	0.000
99	A	99	GLU	-1	-0.821	-0.866	28.550	-0.068	-0.068	0.000	0.000	0.000
100	A	100	ILE	0	-0.051	-0.028	30.312	-0.003	-0.003	0.000	0.000	0.000
101	A	101	ASP	-1	-0.832	-0.901	33.243	-0.059	-0.059	0.000	0.000	0.000
102	A	102	LYS	1	0.871	0.929	35.942	0.037	0.037	0.000	0.000	0.000
103	A	103	LEU	0	-0.025	-0.046	37.488	0.002	0.002	0.000	0.000	0.000
104	A	104	HIS	0	-0.012	0.004	40.836	0.002	0.002	0.000	0.000	0.000
105	A	105	ALA	0	0.015	0.020	42.479	0.001	0.001	0.000	0.000	0.000
106	A	106	LEU	0	-0.046	-0.010	41.691	0.002	0.002	0.000	0.000	0.000
107	A	107	ARG	1	0.947	0.974	45.096	0.022	0.022	0.000	0.000	0.000
108	A	108	TYR	0	-0.044	-0.058	46.288	0.001	0.001	0.000	0.000	0.000
109	A	109	ALA	0	0.032	0.032	41.144	0.001	0.001	0.000	0.000	0.000
110	A	110	ASP	-1	-0.894	-0.938	38.447	-0.038	-0.038	0.000	0.000	0.000
111	A	111	SER	0	-0.112	-0.071	36.387	-0.001	-0.001	0.000	0.000	0.000
112	A	112	VAL	0	0.001	0.015	37.876	0.002	0.002	0.000	0.000	0.000
113	A	113	SER	0	-0.036	-0.049	32.404	0.000	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.019	0.007	33.864	0.004	0.004	0.000	0.000	0.000
115	A	115	THR	0	0.022	-0.001	27.636	-0.005	-0.005	0.000	0.000	0.000
116	A	116	LEU	0	-0.037	-0.006	29.627	0.005	0.005	0.000	0.000	0.000
117	A	117	SER	0	-0.001	-0.003	24.678	-0.005	-0.005	0.000	0.000	0.000
118	A	118	TRP	0	-0.032	-0.015	23.805	0.008	0.008	0.000	0.000	0.000
119	A	119	GLN	0	0.017	-0.012	19.111	-0.018	-0.018	0.000	0.000	0.000
120	A	120	ARG	1	1.011	1.030	21.819	0.089	0.089	0.000	0.000	0.000

Top

Graph

Manual

About

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