FMO DATABASE

FMODB ID: MNJRZ

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	OptAll
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	-651858.102162
FMO2-HF: Nuclear repulsion	615001.888274
FMO2-HF: Total energy	-36856.213887
FMO2-MP2: Total energy	-36962.912615

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.
-3.1	-1.382	0.028	-0.622	-1.123	0.003

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 : 0.015 / q_NPA : -0.017

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	0.120	0.067	3.875	-0.892	0.403	-0.011	-0.519	-0.765	0.003
4	A	23	VAL	0	0.020	0.008	5.992	0.530	0.530	0.000	0.000	0.000	0.000
5	A	24	TYR	0	0.028	0.008	9.066	0.248	0.248	0.000	0.000	0.000	0.000
6	A	25	LEU	0	0.001	0.002	8.464	0.118	0.118	0.000	0.000	0.000	0.000
7	A	26	TRP	0	-0.147	-0.068	5.791	0.279	0.279	0.000	0.000	0.000	0.000
8	A	27	THR	0	0.039	-0.006	10.557	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	28	VAL	0	0.099	0.050	13.098	0.017	0.017	0.000	0.000	0.000	0.000
10	A	29	SER	0	0.024	0.008	13.929	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.815	-0.868	9.068	0.770	0.770	0.000	0.000	0.000	0.000
12	A	31	VAL	0	0.020	0.024	10.727	0.015	0.015	0.000	0.000	0.000	0.000
13	A	32	LEU	0	0.012	0.008	12.900	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	33	LYS	1	0.836	0.917	8.375	-1.022	-1.022	0.000	0.000	0.000	0.000
15	A	34	TRP	0	-0.027	-0.022	9.098	0.020	0.020	0.000	0.000	0.000	0.000
16	A	35	TYR	0	0.015	-0.028	11.272	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	36	ARG	1	0.907	0.933	14.944	-0.319	-0.319	0.000	0.000	0.000	0.000
18	A	37	ARG	1	0.860	0.945	9.256	-0.334	-0.334	0.000	0.000	0.000	0.000
19	A	38	HIS	0	-0.076	-0.048	10.075	0.019	0.019	0.000	0.000	0.000	0.000
20	A	39	CYS	0	-0.016	-0.001	14.281	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	40	GLY	0	0.069	0.053	17.717	0.001	0.001	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.936	-0.976	19.284	0.096	0.096	0.000	0.000	0.000	0.000
23	A	42	TYR	0	-0.026	-0.014	20.470	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	43	THR	0	-0.007	-0.003	21.364	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	44	GLN	0	0.031	0.020	22.539	0.013	0.013	0.000	0.000	0.000	0.000
26	A	45	TYR	0	-0.065	-0.066	22.949	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	46	GLU	-1	-0.846	-0.886	18.666	0.193	0.193	0.000	0.000	0.000	0.000
28	A	47	GLN	0	0.019	-0.014	20.697	0.013	0.013	0.000	0.000	0.000	0.000
29	A	48	LEU	0	0.002	0.024	23.083	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	49	PHE	0	-0.004	-0.026	17.777	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	50	ALA	0	-0.012	-0.005	20.199	0.000	0.000	0.000	0.000	0.000	0.000
32	A	51	GLN	0	-0.025	-0.020	21.233	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	52	HIS	0	-0.030	-0.001	23.293	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	53	ASP	-1	-0.908	-0.950	19.754	0.075	0.075	0.000	0.000	0.000	0.000
35	A	54	ILE	0	-0.010	0.003	17.028	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	55	THR	0	0.009	-0.008	15.285	0.011	0.011	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.015	-0.011	12.453	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.946	0.970	13.426	0.049	0.049	0.000	0.000	0.000	0.000
39	A	58	ALA	0	0.021	0.027	16.042	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	59	LEU	0	0.023	0.014	12.045	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	60	LEU	0	-0.009	-0.008	11.569	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.902	0.953	15.566	0.124	0.124	0.000	0.000	0.000	0.000
43	A	62	ILE	0	-0.004	0.017	18.463	0.007	0.007	0.000	0.000	0.000	0.000
44	A	63	THR	0	0.044	0.028	20.697	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	64	ASP	-1	-0.711	-0.844	23.039	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	65	SER	0	0.093	0.026	25.015	0.007	0.007	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.100	-0.046	23.531	0.005	0.005	0.000	0.000	0.000	0.000
48	A	67	LEU	0	0.068	0.034	20.330	0.008	0.008	0.000	0.000	0.000	0.000
49	A	68	GLN	0	-0.054	-0.026	24.436	0.011	0.011	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.864	0.917	26.638	0.033	0.033	0.000	0.000	0.000	0.000
51	A	70	MET	0	-0.063	-0.013	21.217	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	71	GLY	0	0.057	0.026	26.914	0.008	0.008	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.056	-0.007	23.780	0.003	0.003	0.000	0.000	0.000	0.000
54	A	73	THR	0	0.027	-0.004	27.286	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	74	ASP	-1	-0.788	-0.890	29.401	0.000	0.000	0.000	0.000	0.000	0.000
56	A	75	ASN	0	0.001	-0.010	28.476	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.937	0.970	27.837	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	77	ASP	-1	-0.748	-0.861	25.100	0.027	0.027	0.000	0.000	0.000	0.000
59	A	78	ARG	1	0.748	0.868	23.505	0.017	0.017	0.000	0.000	0.000	0.000
60	A	79	GLU	-1	-0.825	-0.885	22.946	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	80	ALA	0	-0.042	-0.015	21.700	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	81	ILE	0	0.046	0.013	18.626	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	82	TRP	0	-0.027	-0.014	18.059	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	83	ARG	1	0.882	0.910	18.390	0.022	0.022	0.000	0.000	0.000	0.000
65	A	84	GLU	-1	-0.774	-0.849	14.347	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	85	ILE	0	-0.025	-0.012	13.664	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	86	VAL	0	-0.018	-0.005	14.223	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	87	LYS	1	0.830	0.901	11.987	0.023	0.023	0.000	0.000	0.000	0.000
69	A	88	GLN	0	0.034	0.024	6.548	0.069	0.069	0.000	0.000	0.000	0.000
70	A	89	ARG	1	0.848	0.920	9.859	0.062	0.062	0.000	0.000	0.000	0.000
71	A	90	LEU	0	0.086	0.049	11.378	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	91	LYS	1	0.846	0.919	5.087	0.074	0.074	0.000	0.000	0.000	0.000
73	A	92	THR	0	-0.040	-0.050	7.143	-0.229	-0.229	0.000	0.000	0.000	0.000
74	A	93	ASP	-1	-0.885	-0.943	8.222	-0.657	-0.657	0.000	0.000	0.000	0.000
75	A	94	ILE	0	-0.012	-0.010	9.641	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	95	MET	0	-0.070	-0.038	4.104	-0.549	-0.126	0.039	-0.103	-0.358	0.000
77	A	96	GLU	-1	-0.876	-0.941	6.977	-1.210	-1.210	0.000	0.000	0.000	0.000
78	A	97	ILE	0	0.006	0.005	8.896	0.064	0.064	0.000	0.000	0.000	0.000
79	A	98	ARG	1	0.811	0.881	8.602	0.776	0.776	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.846	-0.902	6.082	-2.739	-2.739	0.000	0.000	0.000	0.000
81	A	100	MET	0	0.018	0.008	9.251	0.199	0.199	0.000	0.000	0.000	0.000
82	A	101	GLU	-1	-0.839	-0.910	12.627	-0.424	-0.424	0.000	0.000	0.000	0.000
83	A	102	ARG	1	0.737	0.850	6.485	1.775	1.775	0.000	0.000	0.000	0.000
84	A	103	LEU	0	-0.047	-0.012	11.642	0.065	0.065	0.000	0.000	0.000	0.000
85	A	104	ASN	0	-0.071	-0.026	14.652	0.069	0.069	0.000	0.000	0.000	0.000
86	A	105	ILE	0	0.013	0.021	17.936	0.019	0.019	0.000	0.000	0.000	0.000

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