FMO DATABASE

FMODB ID: 43ZMN

Calculation Name: 3B0B-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B0B

Chain ID: B

ChEMBL ID:

UniProt ID: E1BSW7

Base Structure: X-ray

Registration Date: 2023-06-20

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-628489.735212
FMO2-HF: Nuclear repulsion	589435.554692
FMO2-HF: Total energy	-39054.180521
FMO2-MP2: Total energy	-39166.834073

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(B:8:GLN)

Summations of interaction energy for fragment #1(B:8:GLN)

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.
-18.122	-20.698	17.988	-8.174	-7.239	-0.058

Interaction energy analysis for fragmet #1(B:8:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.009

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	10	GLU	-1	-0.773	-0.883	1.781	-19.675	-24.436	17.478	-7.325	-5.392	-0.058
4	B	11	LEU	0	0.026	0.009	2.553	0.842	2.561	0.511	-0.704	-1.526	0.000
5	B	12	LEU	0	-0.017	-0.002	4.217	1.486	1.952	-0.001	-0.145	-0.321	0.000
6	B	13	ILE	0	-0.005	-0.007	6.008	0.447	0.447	0.000	0.000	0.000	0.000
7	B	14	GLN	0	0.024	0.017	8.008	0.252	0.252	0.000	0.000	0.000	0.000
8	B	15	ARG	1	0.951	0.975	7.821	-1.952	-1.952	0.000	0.000	0.000	0.000
9	B	16	LEU	0	-0.025	-0.018	9.693	0.017	0.017	0.000	0.000	0.000	0.000
10	B	17	ARG	1	0.847	0.893	11.891	0.630	0.630	0.000	0.000	0.000	0.000
11	B	18	ALA	0	-0.008	0.002	13.183	0.010	0.010	0.000	0.000	0.000	0.000
12	B	19	ALA	0	0.017	0.013	14.402	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	20	VAL	0	0.009	0.013	16.119	-0.027	-0.027	0.000	0.000	0.000	0.000
14	B	21	HIS	0	0.012	0.021	17.699	-0.019	-0.019	0.000	0.000	0.000	0.000
15	B	22	TYR	0	0.010	0.005	18.947	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	23	THR	0	0.005	-0.011	19.664	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	24	THR	0	-0.039	-0.038	21.666	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.003	-0.011	23.429	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	26	CYS	0	-0.057	-0.021	24.219	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	27	LEU	0	0.052	0.025	25.368	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	28	CYS	0	-0.084	-0.042	27.117	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	29	GLN	0	-0.024	-0.012	29.540	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	30	ASP	-1	-0.877	-0.936	30.684	0.117	0.117	0.000	0.000	0.000	0.000
24	B	31	VAL	0	-0.029	-0.021	32.362	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	32	ALA	0	-0.056	-0.026	33.574	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	33	GLU	-1	-0.894	-0.938	35.246	0.080	0.080	0.000	0.000	0.000	0.000
27	B	34	ASP	-1	-0.803	-0.889	37.164	0.044	0.044	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.703	0.830	37.855	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	36	GLY	0	0.009	0.027	39.779	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	37	VAL	0	-0.077	-0.035	36.143	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	38	LEU	0	0.019	0.000	35.060	0.007	0.007	0.000	0.000	0.000	0.000
32	B	39	PHE	0	0.013	0.012	30.506	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	40	SER	0	0.012	0.025	29.989	0.006	0.006	0.000	0.000	0.000	0.000
34	B	41	LYS	1	1.010	0.985	25.144	-0.023	-0.023	0.000	0.000	0.000	0.000
35	B	42	GLN	0	0.045	0.010	24.991	0.010	0.010	0.000	0.000	0.000	0.000
36	B	43	THR	0	0.005	0.003	25.467	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.037	0.021	23.850	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	45	ALA	0	-0.005	-0.008	21.204	0.001	0.001	0.000	0.000	0.000	0.000
39	B	46	ALA	0	-0.002	0.003	21.464	-0.026	-0.026	0.000	0.000	0.000	0.000
40	B	47	ILE	0	0.044	0.017	23.263	-0.018	-0.018	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.039	0.045	18.816	0.018	0.018	0.000	0.000	0.000	0.000
42	B	49	GLU	-1	-0.802	-0.880	16.684	-0.439	-0.439	0.000	0.000	0.000	0.000
43	B	50	ILE	0	-0.003	-0.003	19.504	-0.031	-0.031	0.000	0.000	0.000	0.000
44	B	51	THR	0	-0.001	-0.009	20.662	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	52	PHE	0	-0.022	-0.017	12.094	-0.014	-0.014	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.848	0.912	16.516	0.434	0.434	0.000	0.000	0.000	0.000
47	B	54	GLN	0	0.010	0.006	18.892	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	55	CYS	0	-0.044	-0.025	17.327	0.035	0.035	0.000	0.000	0.000	0.000
49	B	56	GLU	-1	-0.847	-0.887	16.251	-0.443	-0.443	0.000	0.000	0.000	0.000
50	B	57	ASN	0	-0.007	-0.012	18.254	-0.009	-0.009	0.000	0.000	0.000	0.000
51	B	58	PHE	0	0.015	0.002	21.172	0.013	0.013	0.000	0.000	0.000	0.000
52	B	59	ALA	0	0.012	0.010	17.837	0.023	0.023	0.000	0.000	0.000	0.000
53	B	60	ARG	1	0.911	0.937	18.255	0.315	0.315	0.000	0.000	0.000	0.000
54	B	61	ASP	-1	-0.801	-0.901	21.313	-0.088	-0.088	0.000	0.000	0.000	0.000
55	B	62	LEU	0	-0.024	-0.012	22.000	0.015	0.015	0.000	0.000	0.000	0.000
56	B	63	GLU	-1	-0.957	-0.973	19.175	-0.152	-0.152	0.000	0.000	0.000	0.000
57	B	64	MET	0	-0.012	-0.012	22.545	0.008	0.008	0.000	0.000	0.000	0.000
58	B	65	PHE	0	-0.053	-0.029	25.687	0.006	0.006	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.036	0.020	24.867	0.006	0.006	0.000	0.000	0.000	0.000
60	B	67	ARG	1	0.898	0.949	23.414	0.031	0.031	0.000	0.000	0.000	0.000
61	B	68	HIS	0	0.006	0.008	27.390	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	69	ALA	0	-0.019	-0.012	30.308	0.003	0.003	0.000	0.000	0.000	0.000
63	B	70	LYS	1	0.861	0.923	30.023	0.041	0.041	0.000	0.000	0.000	0.000
64	B	71	ARG	1	0.815	0.885	27.465	-0.035	-0.035	0.000	0.000	0.000	0.000
65	B	72	SER	0	0.004	-0.008	23.224	-0.023	-0.023	0.000	0.000	0.000	0.000
66	B	73	THR	0	0.002	0.010	22.605	0.001	0.001	0.000	0.000	0.000	0.000
67	B	74	ILE	0	0.023	0.019	20.605	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	75	THR	0	-0.039	-0.038	24.444	0.020	0.020	0.000	0.000	0.000	0.000
69	B	76	SER	0	0.089	0.022	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.810	-0.889	29.585	0.048	0.048	0.000	0.000	0.000	0.000
71	B	78	ASP	-1	-0.743	-0.815	26.787	0.022	0.022	0.000	0.000	0.000	0.000
72	B	79	VAL	0	0.025	0.004	25.468	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	80	LYS	1	0.829	0.910	28.086	-0.066	-0.066	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.022	0.001	30.555	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	82	LEU	0	-0.007	-0.011	24.538	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	83	ALA	0	-0.008	0.002	29.141	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	84	ARG	1	0.789	0.891	29.380	0.052	0.052	0.000	0.000	0.000	0.000
78	B	85	ARG	1	0.931	0.983	33.465	0.060	0.060	0.000	0.000	0.000	0.000
79	B	86	SER	0	0.023	0.004	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	87	ASN	0	0.067	0.029	36.673	0.007	0.007	0.000	0.000	0.000	0.000
81	B	88	SER	0	0.005	0.009	38.322	0.004	0.004	0.000	0.000	0.000	0.000
82	B	89	LEU	0	0.030	0.021	30.703	0.007	0.007	0.000	0.000	0.000	0.000
83	B	90	LEU	0	0.037	0.017	34.373	0.009	0.009	0.000	0.000	0.000	0.000
84	B	91	LYS	1	0.982	1.002	35.664	-0.031	-0.031	0.000	0.000	0.000	0.000
85	B	92	TYR	0	0.017	0.009	31.764	0.006	0.006	0.000	0.000	0.000	0.000
86	B	93	ILE	0	0.013	-0.005	29.449	0.009	0.009	0.000	0.000	0.000	0.000
87	B	94	THR	0	-0.027	-0.026	32.864	0.007	0.007	0.000	0.000	0.000	0.000
88	B	95	GLN	0	-0.058	-0.029	35.439	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	96	LYS	1	0.796	0.883	31.632	-0.096	-0.096	0.000	0.000	0.000	0.000
90	B	97	SER	0	-0.030	-0.039	31.797	0.011	0.011	0.000	0.000	0.000	0.000
91	B	98	ASP	-1	-0.827	-0.901	32.785	0.074	0.074	0.000	0.000	0.000	0.000
92	B	99	GLU	-1	-0.796	-0.871	34.882	0.105	0.105	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.022	-0.007	28.913	0.008	0.008	0.000	0.000	0.000	0.000
94	B	101	ALA	0	-0.035	-0.009	32.940	0.007	0.007	0.000	0.000	0.000	0.000
95	B	102	SER	0	-0.046	-0.030	34.916	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	103	SER	0	-0.072	-0.037	33.551	0.002	0.002	0.000	0.000	0.000	0.000
97	B	104	ASN	0	-0.037	-0.005	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:GLN)