FMO DATABASE

FMODB ID: JQKZ9

Calculation Name: 1BB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BB9

Chain ID: A

ChEMBL ID:

UniProt ID: O08839

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-572958.675236
FMO2-HF: Nuclear repulsion	539115.42811
FMO2-HF: Total energy	-33843.247126
FMO2-MP2: Total energy	-33941.375491

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:12:THR)

Summations of interaction energy for fragment #1(A:12:THR)

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.
-16.539	-8.988	3.752	-4.724	-6.576	0.015

Interaction energy analysis for fragmet #1(A:12:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.007

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	14	GLY	0	0.045	0.012	2.686	-4.976	-0.727	0.610	-2.430	-2.428	-0.004
4	A	15	ARG	1	0.759	0.881	5.297	0.010	0.050	-0.001	-0.001	-0.037	0.000
5	A	16	LEU	0	-0.006	-0.006	7.392	0.025	0.025	0.000	0.000	0.000	0.000
6	A	17	ASP	-1	-0.835	-0.890	11.077	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.012	0.004	11.221	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.014	0.013	12.226	0.028	0.028	0.000	0.000	0.000	0.000
9	A	20	PRO	0	0.024	0.001	14.738	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	21	GLY	0	0.013	0.003	18.398	0.031	0.031	0.000	0.000	0.000	0.000
11	A	22	PHE	0	-0.028	-0.008	14.548	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	23	MET	0	-0.037	0.004	17.777	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.024	-0.033	17.771	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.944	0.985	10.587	0.703	0.703	0.000	0.000	0.000	0.000
15	A	26	VAL	0	0.016	0.010	14.934	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	27	GLN	0	-0.032	-0.005	13.723	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.023	0.022	14.971	0.005	0.005	0.000	0.000	0.000	0.000
18	A	29	GLN	0	-0.006	-0.007	16.948	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	30	HIS	0	-0.061	-0.049	19.802	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	31	ASP	-1	-0.824	-0.896	18.567	0.273	0.273	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.025	-0.029	18.774	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.037	-0.015	18.983	0.047	0.047	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.044	-0.015	19.462	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	35	THR	0	-0.093	-0.062	21.377	0.002	0.002	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.840	-0.932	23.527	0.278	0.278	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.120	-0.067	21.706	0.031	0.031	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.871	-0.915	20.468	0.391	0.391	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.786	-0.856	20.551	0.273	0.273	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.073	-0.036	13.639	0.074	0.074	0.000	0.000	0.000	0.000
30	A	41	GLN	0	-0.008	-0.002	15.789	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.037	-0.025	14.115	0.094	0.094	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.799	0.871	13.703	-0.391	-0.391	0.000	0.000	0.000	0.000
33	A	44	ALA	0	0.026	0.027	14.701	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	45	GLY	0	-0.028	-0.013	14.056	0.012	0.012	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.854	-0.939	10.807	0.492	0.492	0.000	0.000	0.000	0.000
36	A	47	VAL	0	-0.018	0.000	9.411	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.021	-0.018	10.255	0.165	0.165	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.066	-0.037	9.365	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	50	VAL	0	0.036	0.020	13.306	0.077	0.077	0.000	0.000	0.000	0.000
40	A	51	ILE	0	-0.036	-0.029	15.858	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	52	PRO	0	0.011	-0.007	18.642	0.006	0.006	0.000	0.000	0.000	0.000
42	A	53	PHE	0	0.073	0.046	21.576	0.027	0.027	0.000	0.000	0.000	0.000
43	A	54	GLN	0	-0.016	-0.007	21.231	0.010	0.010	0.000	0.000	0.000	0.000
44	A	55	ASN	0	0.001	-0.020	24.925	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.003	-0.002	27.918	0.009	0.009	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.941	-0.956	29.854	0.104	0.104	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.962	-0.975	26.325	0.213	0.213	0.000	0.000	0.000	0.000
48	A	59	GLN	0	-0.107	-0.042	26.805	0.010	0.010	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.829	-0.905	27.763	0.138	0.138	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-1.029	-1.035	28.188	0.058	0.058	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.003	0.001	27.885	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	TRP	0	0.016	0.014	23.037	0.013	0.013	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.067	-0.036	20.311	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	65	MET	0	0.040	0.039	18.770	0.047	0.047	0.000	0.000	0.000	0.000
55	A	66	GLY	0	-0.016	-0.024	15.776	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.015	0.019	10.275	0.075	0.075	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.983	0.996	8.805	-1.218	-1.218	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.910	-0.970	6.148	-0.689	-0.689	0.000	0.000	0.000	0.000
59	A	70	SER	0	-0.027	-0.014	3.737	0.253	0.412	0.001	-0.025	-0.134	0.000
60	A	71	ASP	-1	-0.833	-0.934	4.126	3.142	3.326	0.000	-0.051	-0.133	0.000
61	A	72	TRP	0	0.012	0.005	6.748	0.311	0.311	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.036	-0.002	2.499	-0.434	-0.027	0.951	-0.412	-0.946	-0.001
63	A	74	GLN	0	-0.063	-0.027	2.205	-10.983	-8.516	2.192	-1.801	-2.858	0.020
64	A	75	HIS	0	-0.061	-0.029	4.720	-0.465	-0.420	-0.001	-0.004	-0.040	0.000
65	A	76	LYS	1	0.856	0.950	6.905	-4.083	-4.083	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.873	-0.940	10.245	0.519	0.519	0.000	0.000	0.000	0.000
67	A	78	LEU	0	0.027	0.003	13.177	0.038	0.038	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.887	-0.946	14.452	0.389	0.389	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.828	0.901	15.100	-0.704	-0.704	0.000	0.000	0.000	0.000
70	A	81	CYS	0	-0.039	-0.003	11.695	0.161	0.161	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.806	0.894	13.729	-0.380	-0.380	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.067	0.044	15.495	0.022	0.022	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.001	-0.011	18.088	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	85	PHE	0	-0.020	-0.014	17.148	0.033	0.033	0.000	0.000	0.000	0.000
75	A	86	PRO	0	0.075	0.051	20.663	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.901	-0.962	22.144	0.038	0.038	0.000	0.000	0.000	0.000
77	A	88	ASN	0	0.002	0.013	22.662	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	PHE	0	-0.047	-0.018	20.823	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.097	-0.055	17.875	0.004	0.004	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.911	-0.954	19.274	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.962	0.980	18.768	0.124	0.124	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.003	0.013	14.407	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	94	GLN	0	-0.056	-0.034	14.289	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:THR)