FMO DATABASE

FMODB ID: R53K8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-578806.300555
FMO2-HF: Nuclear repulsion	545544.423248
FMO2-HF: Total energy	-33261.877307
FMO2-MP2: Total energy	-33359.974326

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.
-152.387	-145.293	24.457	-15.352	-16.197	-0.129

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 : 0.906 / q_NPA : 0.944

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	5	ALA	0	0.042	0.006	3.646	-4.918	-2.980	-0.009	-1.011	-0.917	0.005
4	A	6	LYS	1	0.844	0.918	6.201	18.723	18.723	0.000	0.000	0.000	0.000
5	A	7	GLN	0	0.032	0.030	1.987	0.900	-1.223	12.649	-5.638	-4.888	-0.032
6	A	8	ILE	0	0.030	0.014	2.065	-3.787	-5.151	6.381	-1.453	-3.564	-0.007
7	A	9	VAL	0	0.019	0.010	4.154	1.680	1.885	0.002	-0.067	-0.140	0.000
8	A	10	HIS	0	0.025	0.077	7.565	2.751	2.751	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.868	-0.933	2.053	-112.280	-106.587	4.404	-5.671	-4.426	-0.080
10	A	12	LEU	0	0.015	0.005	5.940	2.597	2.597	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.045	-0.025	7.624	3.611	3.611	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.029	-0.021	8.844	1.505	1.505	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.786	-0.903	8.111	-28.307	-28.307	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.008	-0.009	10.098	2.630	2.630	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.104	-0.058	12.786	2.090	2.090	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.034	-0.006	11.653	1.839	1.839	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.057	-0.023	15.081	1.593	1.593	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.939	0.967	16.894	15.891	15.891	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.820	-0.894	19.506	-13.600	-13.600	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.020	-0.014	20.657	-0.522	-0.522	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.889	0.964	19.057	16.057	16.057	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.027	-0.028	16.389	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.021	-0.006	18.731	-0.523	-0.523	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.790	-0.897	20.924	-13.385	-13.385	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.077	-0.035	15.191	-0.267	-0.267	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.014	-0.002	14.801	-0.695	-0.695	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.901	-0.939	17.206	-13.405	-13.405	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.061	-0.033	17.218	0.097	0.097	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.004	-0.012	10.680	0.222	0.222	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.037	0.029	14.856	-0.694	-0.694	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.908	0.954	17.154	13.744	13.744	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.036	-0.019	12.419	0.476	0.476	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.023	-0.064	11.359	0.101	0.101	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.005	0.004	13.901	0.150	0.150	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.843	0.928	16.307	15.105	15.105	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.013	-0.002	9.636	0.518	0.518	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.880	-0.932	13.118	-19.703	-19.703	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.868	0.947	15.497	14.015	14.015	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.078	0.025	16.798	-0.295	-0.295	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.945	0.969	17.681	11.392	11.392	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.015	-0.021	14.615	0.371	0.371	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.836	-0.899	12.427	-19.494	-19.494	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.055	-0.021	13.149	-0.560	-0.560	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.812	-0.923	13.823	-17.382	-17.382	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.011	0.008	10.066	0.487	0.487	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.041	0.022	12.208	-1.023	-1.023	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.015	0.002	13.152	-0.153	-0.153	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.108	-0.054	13.931	0.811	0.811	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.058	0.022	9.061	0.222	0.222	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.053	0.029	12.139	-0.919	-0.919	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.853	0.933	14.647	15.563	15.563	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.006	0.015	11.425	0.731	0.731	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.061	0.026	11.677	0.205	0.205	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.007	-0.010	14.250	0.117	0.117	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.037	-0.019	17.132	0.925	0.925	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.016	-0.005	12.579	0.719	0.719	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.056	0.023	13.140	0.581	0.581	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.007	0.019	18.433	0.727	0.727	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.005	0.017	19.394	0.888	0.888	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.012	0.013	18.268	0.474	0.474	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.036	-0.007	20.405	0.552	0.552	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.056	-0.053	23.281	0.654	0.654	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.041	-0.022	23.276	0.981	0.981	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.916	0.970	23.929	11.140	11.140	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.010	0.002	18.086	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.901	0.940	18.329	16.258	16.258	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.018	0.011	12.820	0.229	0.229	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.037	0.014	11.804	0.155	0.155	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.828	-0.918	10.506	-27.780	-27.780	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.048	-0.014	5.319	-3.264	-3.264	0.000	0.000	0.000	0.000
71	A	73	GLN	0	0.000	-0.010	6.938	-3.858	-3.858	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.934	-0.982	8.642	-23.694	-23.694	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.850	-0.950	4.738	-40.516	-40.470	-0.001	0.000	-0.045	0.000
74	A	76	LEU	0	-0.019	0.000	2.338	-5.013	-4.380	0.807	-0.442	-0.997	-0.004
75	A	77	ILE	0	-0.034	-0.019	5.432	1.613	1.613	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.900	0.986	8.149	31.842	31.842	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.099	-0.040	2.958	-16.590	-14.524	0.224	-1.070	-1.220	-0.011
78	A	80	MET	0	-0.069	-0.019	5.925	2.565	2.565	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.049	-0.026	7.743	3.909	3.909	0.000	0.000	0.000	0.000

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