FMO DATABASE

FMODB ID: K3513

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

Total energy (hartree)

FMO2-HF: Electronic energy	-626935.556102
FMO2-HF: Nuclear repulsion	587881.541957
FMO2-HF: Total energy	-39054.014145
FMO2-MP2: Total energy	-39166.731778

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.
-20.316	-25.821	28.694	-12.77	-10.419	-0.085

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 : 0.014 / 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

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	-0.890	1.800	-20.726	-29.638	27.901	-11.296	-7.693	-0.089
4	B	11	LEU	0	0.046	0.032	2.306	0.369	2.874	0.793	-1.027	-2.271	0.002
5	B	12	LEU	0	-0.028	-0.012	3.977	0.963	1.865	0.000	-0.447	-0.455	0.002
6	B	13	ILE	0	-0.014	-0.016	5.899	0.330	0.330	0.000	0.000	0.000	0.000
7	B	14	GLN	0	0.020	0.011	7.303	0.252	0.252	0.000	0.000	0.000	0.000
8	B	15	ARG	1	0.955	0.975	8.127	-1.955	-1.955	0.000	0.000	0.000	0.000
9	B	16	LEU	0	-0.023	-0.021	9.803	0.010	0.010	0.000	0.000	0.000	0.000
10	B	17	ARG	1	0.840	0.887	11.500	0.545	0.545	0.000	0.000	0.000	0.000
11	B	18	ALA	0	-0.007	0.005	12.975	0.004	0.004	0.000	0.000	0.000	0.000
12	B	19	ALA	0	0.011	0.014	14.121	0.007	0.007	0.000	0.000	0.000	0.000
13	B	20	VAL	0	0.017	0.010	15.876	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	21	HIS	0	0.003	0.011	17.315	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	22	TYR	0	0.002	0.002	18.573	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	23	THR	0	0.008	-0.010	19.761	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	24	THR	0	-0.032	-0.031	21.353	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.010	-0.006	23.126	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	26	CYS	0	-0.051	-0.024	24.201	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	27	LEU	0	0.043	0.027	25.364	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	28	CYS	0	-0.061	-0.040	26.853	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	29	GLN	0	-0.007	0.007	29.314	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	30	ASP	-1	-0.859	-0.932	31.002	0.123	0.123	0.000	0.000	0.000	0.000
24	B	31	VAL	0	-0.048	-0.026	32.239	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	32	ALA	0	-0.061	-0.022	33.439	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	33	GLU	-1	-0.924	-0.957	35.155	0.077	0.077	0.000	0.000	0.000	0.000
27	B	34	ASP	-1	-0.800	-0.884	37.035	0.049	0.049	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.698	0.820	37.660	-0.050	-0.050	0.000	0.000	0.000	0.000
29	B	36	GLY	0	0.014	0.027	39.245	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	37	VAL	0	-0.082	-0.035	35.562	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	38	LEU	0	0.013	-0.001	34.815	0.006	0.006	0.000	0.000	0.000	0.000
32	B	39	PHE	0	-0.003	0.004	29.952	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	40	SER	0	0.006	-0.006	29.602	0.001	0.001	0.000	0.000	0.000	0.000
34	B	41	LYS	1	1.034	0.995	24.931	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	42	GLN	0	0.057	0.023	24.807	0.008	0.008	0.000	0.000	0.000	0.000
36	B	43	THR	0	0.014	0.028	25.248	-0.013	-0.013	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.050	0.030	23.749	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	45	ALA	0	-0.021	-0.019	21.128	0.003	0.003	0.000	0.000	0.000	0.000
39	B	46	ALA	0	-0.006	-0.009	21.435	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	47	ILE	0	0.029	0.007	22.992	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.038	0.045	18.653	0.021	0.021	0.000	0.000	0.000	0.000
42	B	49	GLU	-1	-0.791	-0.870	16.519	-0.352	-0.352	0.000	0.000	0.000	0.000
43	B	50	ILE	0	-0.001	-0.002	19.403	-0.025	-0.025	0.000	0.000	0.000	0.000
44	B	51	THR	0	-0.003	-0.005	21.157	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	52	PHE	0	-0.012	-0.014	12.005	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.855	0.920	16.321	0.346	0.346	0.000	0.000	0.000	0.000
47	B	54	GLN	0	0.005	0.004	18.651	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	55	CYS	0	-0.044	-0.022	17.542	0.033	0.033	0.000	0.000	0.000	0.000
49	B	56	GLU	-1	-0.856	-0.889	16.460	-0.322	-0.322	0.000	0.000	0.000	0.000
50	B	57	ASN	0	0.004	-0.012	18.491	0.000	0.000	0.000	0.000	0.000	0.000
51	B	58	PHE	0	0.031	0.014	21.393	0.012	0.012	0.000	0.000	0.000	0.000
52	B	59	ALA	0	0.008	0.005	17.923	0.018	0.018	0.000	0.000	0.000	0.000
53	B	60	ARG	1	0.903	0.927	18.175	0.223	0.223	0.000	0.000	0.000	0.000
54	B	61	ASP	-1	-0.873	-0.932	21.196	-0.044	-0.044	0.000	0.000	0.000	0.000
55	B	62	LEU	0	-0.025	-0.007	22.103	0.013	0.013	0.000	0.000	0.000	0.000
56	B	63	GLU	-1	-0.945	-0.964	19.383	-0.029	-0.029	0.000	0.000	0.000	0.000
57	B	64	MET	0	-0.017	-0.018	22.440	0.000	0.000	0.000	0.000	0.000	0.000
58	B	65	PHE	0	-0.070	-0.047	25.737	0.000	0.000	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.040	0.021	25.235	0.003	0.003	0.000	0.000	0.000	0.000
60	B	67	ARG	1	0.905	0.958	23.523	-0.036	-0.036	0.000	0.000	0.000	0.000
61	B	68	HIS	0	-0.002	0.012	27.469	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	69	ALA	0	-0.032	-0.020	30.458	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	70	LYS	1	0.849	0.926	30.171	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	71	ARG	1	0.809	0.877	27.740	-0.074	-0.074	0.000	0.000	0.000	0.000
65	B	72	SER	0	0.018	-0.012	23.129	-0.018	-0.018	0.000	0.000	0.000	0.000
66	B	73	THR	0	-0.011	0.007	22.791	0.008	0.008	0.000	0.000	0.000	0.000
67	B	74	ILE	0	0.017	0.014	20.829	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	75	THR	0	-0.037	-0.027	24.647	0.019	0.019	0.000	0.000	0.000	0.000
69	B	76	SER	0	0.091	0.018	27.492	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.818	-0.887	29.600	0.075	0.075	0.000	0.000	0.000	0.000
71	B	78	ASP	-1	-0.723	-0.815	26.918	0.072	0.072	0.000	0.000	0.000	0.000
72	B	79	VAL	0	0.024	-0.003	25.561	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	80	LYS	1	0.838	0.910	28.177	-0.096	-0.096	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.001	0.011	30.686	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	82	LEU	0	-0.010	0.001	24.814	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	83	ALA	0	-0.020	-0.001	29.504	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	84	ARG	1	0.888	0.938	30.301	0.005	0.005	0.000	0.000	0.000	0.000
78	B	85	ARG	1	0.924	0.974	33.978	0.027	0.027	0.000	0.000	0.000	0.000
79	B	86	SER	0	0.021	0.013	35.303	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	87	ASN	0	0.085	0.035	37.065	0.007	0.007	0.000	0.000	0.000	0.000
81	B	88	SER	0	0.022	0.010	39.014	0.004	0.004	0.000	0.000	0.000	0.000
82	B	89	LEU	0	0.020	0.009	31.168	0.006	0.006	0.000	0.000	0.000	0.000
83	B	90	LEU	0	0.030	0.020	34.951	0.009	0.009	0.000	0.000	0.000	0.000
84	B	91	LYS	1	0.961	0.987	36.011	-0.045	-0.045	0.000	0.000	0.000	0.000
85	B	92	TYR	0	0.008	-0.001	32.330	0.006	0.006	0.000	0.000	0.000	0.000
86	B	93	ILE	0	0.013	-0.003	30.071	0.009	0.009	0.000	0.000	0.000	0.000
87	B	94	THR	0	0.001	-0.015	33.393	0.010	0.010	0.000	0.000	0.000	0.000
88	B	95	GLN	0	-0.045	-0.009	35.791	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	96	LYS	1	0.812	0.892	32.206	-0.116	-0.116	0.000	0.000	0.000	0.000
90	B	97	SER	0	-0.046	-0.036	32.423	0.011	0.011	0.000	0.000	0.000	0.000
91	B	98	ASP	-1	-0.864	-0.946	33.396	0.095	0.095	0.000	0.000	0.000	0.000
92	B	99	GLU	-1	-0.821	-0.877	35.170	0.123	0.123	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.011	-0.001	29.470	0.008	0.008	0.000	0.000	0.000	0.000
94	B	101	ALA	0	-0.005	0.007	33.380	0.008	0.008	0.000	0.000	0.000	0.000
95	B	102	SER	0	-0.055	-0.032	35.027	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	103	SER	0	-0.060	-0.030	33.697	0.001	0.001	0.000	0.000	0.000	0.000
97	B	104	ASN	0	-0.055	-0.015	35.821	-0.005	-0.005	0.000	0.000	0.000	0.000

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