FMO DATABASE

FMODB ID: LN9Q9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-648722.708116
FMO2-HF: Nuclear repulsion	611867.150165
FMO2-HF: Total energy	-36855.557951
FMO2-MP2: Total energy	-36962.301935

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.
-4.016	-2.325	0.016	-0.614	-1.092	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 : -0.024

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	0.066	3.835	-0.918	0.352	-0.013	-0.510	-0.746	0.003
4	A	23	VAL	0	0.033	0.017	6.068	0.665	0.665	0.000	0.000	0.000	0.000
5	A	24	TYR	0	0.026	0.012	8.523	0.341	0.341	0.000	0.000	0.000	0.000
6	A	25	LEU	0	-0.015	-0.012	7.874	0.168	0.168	0.000	0.000	0.000	0.000
7	A	26	TRP	0	-0.122	-0.045	5.643	0.427	0.427	0.000	0.000	0.000	0.000
8	A	27	THR	0	0.042	0.019	10.256	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	28	VAL	0	0.130	0.046	12.678	0.014	0.014	0.000	0.000	0.000	0.000
10	A	29	SER	0	0.006	0.003	13.523	0.022	0.022	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.865	-0.919	8.674	0.713	0.713	0.000	0.000	0.000	0.000
12	A	31	VAL	0	-0.006	0.001	10.285	0.019	0.019	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.011	0.009	12.558	0.007	0.007	0.000	0.000	0.000	0.000
14	A	33	LYS	1	0.933	0.975	7.504	-1.489	-1.489	0.000	0.000	0.000	0.000
15	A	34	TRP	0	-0.026	-0.017	9.371	0.027	0.027	0.000	0.000	0.000	0.000
16	A	35	TYR	0	0.017	-0.037	11.025	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	36	ARG	1	0.887	0.932	14.158	-0.395	-0.395	0.000	0.000	0.000	0.000
18	A	37	ARG	1	0.868	0.947	6.722	-0.625	-0.625	0.000	0.000	0.000	0.000
19	A	38	HIS	0	-0.048	-0.032	9.799	0.055	0.055	0.000	0.000	0.000	0.000
20	A	39	CYS	0	-0.017	0.007	14.176	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	40	GLY	0	0.045	0.038	17.049	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.923	-0.960	18.674	0.136	0.136	0.000	0.000	0.000	0.000
23	A	42	TYR	0	-0.070	-0.028	20.725	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.024	0.026	21.326	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	44	GLN	0	0.074	0.035	22.448	0.019	0.019	0.000	0.000	0.000	0.000
26	A	45	TYR	0	-0.092	-0.084	22.778	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	46	GLU	-1	-0.835	-0.899	18.419	0.231	0.231	0.000	0.000	0.000	0.000
28	A	47	GLN	0	-0.011	-0.033	20.422	0.014	0.014	0.000	0.000	0.000	0.000
29	A	48	LEU	0	0.023	0.027	22.899	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	49	PHE	0	-0.008	-0.013	17.682	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	50	ALA	0	-0.020	-0.008	20.011	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	51	GLN	0	-0.025	-0.016	20.862	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	52	HIS	0	-0.020	-0.011	22.974	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	53	ASP	-1	-0.917	-0.937	20.362	0.033	0.033	0.000	0.000	0.000	0.000
35	A	54	ILE	0	-0.053	-0.027	16.518	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	55	THR	0	0.030	0.006	15.069	0.009	0.009	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.015	-0.009	12.235	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.961	0.969	13.025	0.165	0.165	0.000	0.000	0.000	0.000
39	A	58	ALA	0	-0.013	0.016	15.478	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	59	LEU	0	0.029	0.016	11.965	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	60	LEU	0	-0.018	-0.005	11.427	0.000	0.000	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.931	0.966	15.325	0.194	0.194	0.000	0.000	0.000	0.000
43	A	62	ILE	0	-0.038	0.008	18.306	0.014	0.014	0.000	0.000	0.000	0.000
44	A	63	THR	0	0.030	0.012	20.381	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	64	ASP	-1	-0.772	-0.890	22.908	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	65	SER	0	0.066	0.014	24.716	0.010	0.010	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.085	-0.038	23.388	0.005	0.005	0.000	0.000	0.000	0.000
48	A	67	LEU	0	0.063	0.037	20.707	0.010	0.010	0.000	0.000	0.000	0.000
49	A	68	GLN	0	0.001	0.006	24.714	0.017	0.017	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.910	0.948	26.966	0.061	0.061	0.000	0.000	0.000	0.000
51	A	70	MET	0	-0.064	-0.017	21.264	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	71	GLY	0	0.029	0.023	27.049	0.010	0.010	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.027	0.003	24.002	0.007	0.007	0.000	0.000	0.000	0.000
54	A	73	THR	0	0.007	-0.015	27.500	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	74	ASP	-1	-0.803	-0.893	29.275	0.005	0.005	0.000	0.000	0.000	0.000
56	A	75	ASN	0	0.039	0.013	28.641	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.946	0.976	27.932	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	77	ASP	-1	-0.773	-0.859	25.431	0.030	0.030	0.000	0.000	0.000	0.000
59	A	78	ARG	1	0.777	0.869	23.928	0.029	0.029	0.000	0.000	0.000	0.000
60	A	79	GLU	-1	-0.868	-0.917	23.350	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	80	ALA	0	-0.032	-0.017	21.903	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	81	ILE	0	0.039	0.013	18.933	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	82	TRP	0	-0.003	-0.002	18.450	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	83	ARG	1	0.883	0.923	18.586	0.012	0.012	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.833	-0.915	14.643	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	85	ILE	0	-0.043	-0.019	13.978	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	86	VAL	0	-0.015	-0.003	14.090	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	87	LYS	1	0.897	0.945	12.360	0.019	0.019	0.000	0.000	0.000	0.000
69	A	88	GLN	0	-0.047	-0.020	6.363	0.107	0.107	0.000	0.000	0.000	0.000
70	A	89	ARG	1	0.850	0.888	9.670	0.096	0.096	0.000	0.000	0.000	0.000
71	A	90	LEU	0	0.051	0.035	11.583	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.935	0.973	4.972	0.097	0.097	0.000	0.000	0.000	0.000
73	A	92	THR	0	-0.027	-0.029	6.952	-0.343	-0.343	0.000	0.000	0.000	0.000
74	A	93	ASP	-1	-0.879	-0.929	8.002	-0.861	-0.861	0.000	0.000	0.000	0.000
75	A	94	ILE	0	-0.026	-0.016	9.657	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	95	MET	0	-0.091	-0.052	4.187	-0.603	-0.182	0.029	-0.104	-0.346	-0.001
77	A	96	GLU	-1	-0.850	-0.916	7.203	-1.455	-1.455	0.000	0.000	0.000	0.000
78	A	97	ILE	0	0.022	0.009	9.076	0.127	0.127	0.000	0.000	0.000	0.000
79	A	98	ARG	1	0.882	0.935	8.358	0.906	0.906	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.888	-0.939	6.109	-3.150	-3.150	0.000	0.000	0.000	0.000
81	A	100	MET	0	-0.011	-0.004	8.914	0.206	0.206	0.000	0.000	0.000	0.000
82	A	101	GLU	-1	-0.942	-0.978	12.521	-0.445	-0.445	0.000	0.000	0.000	0.000
83	A	102	ARG	1	0.808	0.891	6.609	1.795	1.795	0.000	0.000	0.000	0.000
84	A	103	LEU	0	-0.062	-0.017	12.130	0.075	0.075	0.000	0.000	0.000	0.000
85	A	104	ASN	0	-0.029	-0.004	14.606	0.087	0.087	0.000	0.000	0.000	0.000
86	A	105	ILE	0	-0.010	0.005	17.521	0.024	0.024	0.000	0.000	0.000	0.000

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