FMO DATABASE

FMODB ID: 98KL2

Calculation Name: 3BS5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BS5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ML92

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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-649583.658914
FMO2-HF: Nuclear repulsion	612727.584996
FMO2-HF: Total energy	-36856.073919
FMO2-MP2: Total energy	-36962.796053

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:20:PRO)

Summations of interaction energy for fragment #1(A:20:PRO)

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.
-3.482	-1.763	0.014	-0.653	-1.082	0.002

Interaction energy analysis for fragmet #1(A:20:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.023

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	22	ALA	0	0.131	0.069	3.835	-1.194	0.125	-0.014	-0.545	-0.761	0.003
4	A	23	VAL	0	0.045	0.022	6.180	0.598	0.598	0.000	0.000	0.000	0.000
5	A	24	TYR	0	0.018	0.010	8.671	0.316	0.316	0.000	0.000	0.000	0.000
6	A	25	LEU	0	0.000	-0.007	8.115	0.147	0.147	0.000	0.000	0.000	0.000
7	A	26	TRP	0	-0.157	-0.069	5.620	0.379	0.379	0.000	0.000	0.000	0.000
8	A	27	THR	0	0.041	0.009	10.262	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	28	VAL	0	0.125	0.048	12.688	0.014	0.014	0.000	0.000	0.000	0.000
10	A	29	SER	0	0.006	0.002	13.322	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.819	-0.885	8.604	0.905	0.905	0.000	0.000	0.000	0.000
12	A	31	VAL	0	0.014	0.016	10.311	0.003	0.003	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.008	0.010	12.587	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	33	LYS	1	0.859	0.933	7.547	-1.230	-1.230	0.000	0.000	0.000	0.000
15	A	34	TRP	0	-0.020	-0.018	9.064	0.000	0.000	0.000	0.000	0.000	0.000
16	A	35	TYR	0	0.015	-0.034	10.963	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	36	ARG	1	0.894	0.939	14.391	-0.354	-0.354	0.000	0.000	0.000	0.000
18	A	37	ARG	1	0.859	0.936	8.789	-0.351	-0.351	0.000	0.000	0.000	0.000
19	A	38	HIS	0	-0.046	-0.023	9.738	0.020	0.020	0.000	0.000	0.000	0.000
20	A	39	CYS	0	-0.019	0.003	13.971	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	40	GLY	0	0.055	0.042	16.833	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.927	-0.962	18.466	0.089	0.089	0.000	0.000	0.000	0.000
23	A	42	TYR	0	-0.065	-0.029	20.365	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.021	0.022	21.316	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	44	GLN	0	0.050	0.027	22.292	0.017	0.017	0.000	0.000	0.000	0.000
26	A	45	TYR	0	-0.086	-0.081	22.621	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	46	GLU	-1	-0.839	-0.900	18.454	0.209	0.209	0.000	0.000	0.000	0.000
28	A	47	GLN	0	0.000	-0.026	20.453	0.016	0.016	0.000	0.000	0.000	0.000
29	A	48	LEU	0	0.023	0.030	22.926	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	49	PHE	0	-0.001	-0.014	17.691	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	50	ALA	0	-0.012	-0.007	20.036	0.000	0.000	0.000	0.000	0.000	0.000
32	A	51	GLN	0	-0.028	-0.013	20.881	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	52	HIS	0	-0.034	-0.017	22.970	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	53	ASP	-1	-0.924	-0.943	19.846	0.074	0.074	0.000	0.000	0.000	0.000
35	A	54	ILE	0	-0.039	-0.020	16.654	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	55	THR	0	0.032	0.006	15.081	0.014	0.014	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.018	-0.008	12.241	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.960	0.968	13.051	0.068	0.068	0.000	0.000	0.000	0.000
39	A	58	ALA	0	-0.007	0.016	15.624	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	59	LEU	0	0.030	0.019	12.204	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	60	LEU	0	-0.010	-0.002	11.488	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.926	0.963	15.470	0.147	0.147	0.000	0.000	0.000	0.000
43	A	62	ILE	0	-0.034	0.013	18.538	0.010	0.010	0.000	0.000	0.000	0.000
44	A	63	THR	0	0.049	0.024	20.528	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	64	ASP	-1	-0.748	-0.874	23.055	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	65	SER	0	0.059	0.012	24.861	0.009	0.009	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.087	-0.040	23.614	0.009	0.009	0.000	0.000	0.000	0.000
48	A	67	LEU	0	0.065	0.044	20.630	0.009	0.009	0.000	0.000	0.000	0.000
49	A	68	GLN	0	-0.006	0.003	24.744	0.014	0.014	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.882	0.925	26.483	0.044	0.044	0.000	0.000	0.000	0.000
51	A	70	MET	0	-0.058	-0.015	21.311	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	71	GLY	0	0.026	0.021	27.094	0.009	0.009	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.046	-0.005	23.749	0.005	0.005	0.000	0.000	0.000	0.000
54	A	73	THR	0	0.024	-0.008	27.245	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	74	ASP	-1	-0.802	-0.898	29.263	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	75	ASN	0	0.029	0.006	28.405	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.953	0.983	27.711	0.006	0.006	0.000	0.000	0.000	0.000
58	A	77	ASP	-1	-0.773	-0.870	25.204	0.019	0.019	0.000	0.000	0.000	0.000
59	A	78	ARG	1	0.791	0.881	23.699	0.029	0.029	0.000	0.000	0.000	0.000
60	A	79	GLU	-1	-0.850	-0.907	23.189	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	80	ALA	0	-0.022	-0.004	21.754	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	81	ILE	0	0.025	0.007	18.749	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	82	TRP	0	-0.008	-0.007	18.272	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	83	ARG	1	0.874	0.909	18.676	0.037	0.037	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.788	-0.872	14.519	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	85	ILE	0	-0.040	-0.018	13.912	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	86	VAL	0	-0.011	-0.002	14.222	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	87	LYS	1	0.847	0.907	12.429	0.052	0.052	0.000	0.000	0.000	0.000
69	A	88	GLN	0	0.017	0.017	6.509	0.079	0.079	0.000	0.000	0.000	0.000
70	A	89	ARG	1	0.867	0.921	9.788	0.066	0.066	0.000	0.000	0.000	0.000
71	A	90	LEU	0	0.061	0.041	11.681	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.867	0.932	5.116	0.239	0.239	0.000	0.000	0.000	0.000
73	A	92	THR	0	-0.047	-0.063	7.040	-0.285	-0.285	0.000	0.000	0.000	0.000
74	A	93	ASP	-1	-0.896	-0.934	8.095	-0.765	-0.765	0.000	0.000	0.000	0.000
75	A	94	ILE	0	-0.019	-0.014	9.829	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	95	MET	0	-0.075	-0.043	4.187	-0.643	-0.243	0.028	-0.108	-0.321	-0.001
77	A	96	GLU	-1	-0.861	-0.927	7.185	-1.273	-1.273	0.000	0.000	0.000	0.000
78	A	97	ILE	0	0.010	0.005	9.087	0.120	0.120	0.000	0.000	0.000	0.000
79	A	98	ARG	1	0.788	0.868	8.732	0.805	0.805	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.851	-0.917	6.351	-2.815	-2.815	0.000	0.000	0.000	0.000
81	A	100	MET	0	0.001	0.001	9.348	0.195	0.195	0.000	0.000	0.000	0.000
82	A	101	GLU	-1	-0.856	-0.908	12.961	-0.414	-0.414	0.000	0.000	0.000	0.000
83	A	102	ARG	1	0.780	0.868	6.905	1.691	1.691	0.000	0.000	0.000	0.000
84	A	103	LEU	0	-0.056	-0.010	11.824	0.074	0.074	0.000	0.000	0.000	0.000
85	A	104	ASN	0	-0.035	-0.014	15.056	0.077	0.077	0.000	0.000	0.000	0.000
86	A	105	ILE	0	-0.006	0.013	17.954	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:PRO)