FMO DATABASE

FMODB ID: K31Z3

Calculation Name: 2BL7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BL7

Chain ID: A

ChEMBL ID:

UniProt ID: Q47785

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-580247.755605
FMO2-HF: Nuclear repulsion	546984.983921
FMO2-HF: Total energy	-33262.771684
FMO2-MP2: Total energy	-33360.821201

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-186.015	-183.769	37.7	-19.024	-20.921	-0.203

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.924

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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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	5	ALA	0	0.048	0.013	3.567	-5.252	-2.231	0.005	-1.703	-1.323	0.006
4	A	6	LYS	1	0.800	0.886	6.215	19.666	19.666	0.000	0.000	0.000	0.000
5	A	7	GLN	0	0.039	0.021	2.356	-1.414	1.001	3.636	-2.444	-3.607	-0.022
6	A	8	ILE	0	0.021	0.014	2.276	-3.431	-3.104	3.796	-0.942	-3.182	-0.002
7	A	9	VAL	0	0.010	0.002	4.081	1.788	1.935	0.002	-0.031	-0.118	0.000
8	A	10	HIS	0	0.015	0.023	7.502	3.156	3.156	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.790	-0.866	1.709	-136.145	-140.591	20.993	-9.469	-7.078	-0.120
10	A	12	LEU	0	0.017	0.007	5.819	3.481	3.481	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.049	-0.037	7.376	3.873	3.873	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.032	-0.009	9.081	1.576	1.576	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.790	-0.886	8.253	-27.754	-27.754	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.011	-0.003	10.240	2.601	2.601	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.094	-0.060	12.767	2.223	2.223	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.030	-0.018	11.722	1.894	1.894	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.023	-0.008	14.872	1.205	1.205	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.892	0.943	16.621	16.545	16.545	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.802	-0.871	19.333	-13.935	-13.935	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.027	-0.003	20.325	-0.555	-0.555	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.830	0.915	18.963	16.083	16.083	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.008	-0.009	16.137	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.024	-0.005	18.267	-0.715	-0.715	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.846	-0.906	20.117	-13.931	-13.931	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.039	0.000	14.610	-0.325	-0.325	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.031	0.012	14.308	-0.774	-0.774	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.816	-0.886	16.762	-13.674	-13.674	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.015	-0.005	17.470	0.404	0.404	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.022	0.005	10.053	0.318	0.318	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.033	0.033	14.901	-0.734	-0.734	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.755	0.848	17.132	14.720	14.720	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.026	-0.010	12.237	0.568	0.568	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.092	0.021	11.437	0.034	0.034	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.016	-0.003	13.859	0.351	0.351	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.811	0.905	15.701	16.363	16.363	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.056	0.022	9.420	0.448	0.448	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.856	-0.899	12.408	-20.471	-20.471	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.900	0.958	15.259	15.007	15.007	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.057	0.016	17.041	-0.300	-0.300	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.958	0.968	17.916	11.688	11.688	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.025	-0.012	14.486	0.281	0.281	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.847	-0.908	12.235	-20.706	-20.706	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.049	-0.018	13.261	-0.483	-0.483	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.767	-0.872	13.715	-18.774	-18.774	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.020	0.015	9.830	0.539	0.539	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.011	-0.005	11.978	-0.874	-0.874	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.023	0.016	12.912	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.112	-0.034	13.577	0.864	0.864	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.056	0.017	8.851	0.370	0.370	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.023	0.005	12.129	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.839	0.910	14.367	16.289	16.289	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.009	0.016	11.500	0.719	0.719	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.044	0.019	11.178	0.254	0.254	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.026	-0.029	13.886	1.087	1.087	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.049	-0.039	17.025	0.843	0.843	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.013	0.001	11.820	0.695	0.695	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.053	0.019	12.686	0.327	0.327	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.002	0.008	17.382	0.820	0.820	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.001	0.000	18.376	1.006	1.006	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.008	0.002	17.419	0.526	0.526	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.021	-0.011	19.551	0.612	0.612	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.052	-0.038	22.313	0.732	0.732	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.058	-0.030	22.551	1.096	1.096	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.914	0.959	23.208	11.284	11.284	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.013	0.022	17.554	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.827	0.889	15.695	18.148	18.148	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.020	0.014	12.137	0.189	0.189	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.038	0.016	10.940	0.222	0.222	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.774	-0.872	10.348	-29.023	-29.023	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.071	-0.042	3.523	2.938	3.214	0.001	-0.068	-0.209	0.000
71	A	73	GLN	0	0.022	-0.013	6.427	-4.519	-4.519	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.829	-0.909	7.975	-23.290	-23.290	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.831	-0.895	4.250	-44.569	-44.493	-0.001	-0.005	-0.070	0.000
74	A	76	LEU	0	-0.043	-0.014	2.367	-8.023	-8.086	2.566	-0.893	-1.609	-0.010
75	A	77	ILE	0	-0.017	-0.017	4.753	2.282	2.314	-0.001	-0.002	-0.029	0.000
76	A	78	ARG	1	0.821	0.891	7.402	32.643	32.643	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.059	-0.032	1.880	-34.228	-33.805	6.704	-3.463	-3.664	-0.055
78	A	80	MET	0	-0.064	-0.022	5.156	3.478	3.516	-0.001	-0.004	-0.032	0.000
79	A	81	SER	0	-0.094	-0.044	7.403	6.035	6.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)