FMO DATABASE

FMODB ID: Q194Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-578942.549723
FMO2-HF: Nuclear repulsion	545679.977009
FMO2-HF: Total energy	-33262.572714
FMO2-MP2: Total energy	-33360.632196

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.
-179.532	-173.266	30.282	-18.151	-18.397	-0.172

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 : 0.872 / q_NPA : 0.934

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	0.050	0.011	3.664	-5.701	-2.387	-0.014	-1.826	-1.473	0.010
4	A	6	LYS	1	0.805	0.888	6.259	19.084	19.084	0.000	0.000	0.000	0.000
5	A	7	GLN	0	0.026	0.015	2.326	-0.966	1.505	3.003	-2.285	-3.189	-0.022
6	A	8	ILE	0	0.019	0.012	2.152	-4.214	-4.112	4.076	-1.077	-3.100	-0.005
7	A	9	VAL	0	0.019	0.007	4.140	1.749	1.915	0.002	-0.043	-0.124	0.000
8	A	10	HIS	0	0.014	0.035	7.491	3.335	3.335	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.788	-0.875	1.680	-136.596	-139.649	20.114	-10.276	-6.786	-0.123
10	A	12	LEU	0	0.019	0.013	5.810	2.714	2.714	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.051	-0.033	7.440	3.751	3.751	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.032	-0.022	8.828	1.438	1.438	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.800	-0.898	8.129	-28.049	-28.049	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.010	-0.004	10.080	2.659	2.659	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.107	-0.054	12.697	2.274	2.274	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.024	-0.009	11.661	1.818	1.818	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.034	-0.010	15.061	1.324	1.324	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.914	0.956	16.886	16.247	16.247	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.787	-0.871	19.481	-13.912	-13.912	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.023	-0.011	20.560	-0.554	-0.554	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.851	0.935	19.145	16.040	16.040	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.006	-0.019	16.222	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.000	-0.001	18.552	-0.575	-0.575	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.844	-0.923	20.726	-13.587	-13.587	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.036	-0.017	15.060	-0.262	-0.262	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.020	0.003	14.492	-0.699	-0.699	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.794	-0.871	16.996	-13.495	-13.495	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.060	-0.031	17.457	0.139	0.139	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.016	-0.001	10.348	0.243	0.243	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.040	0.039	14.852	-0.712	-0.712	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.787	0.876	17.122	14.111	14.111	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.039	-0.022	12.427	0.450	0.450	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.025	-0.016	11.430	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.008	0.006	13.869	0.159	0.159	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.856	0.930	16.399	15.480	15.480	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.019	0.002	9.707	0.511	0.511	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.826	-0.894	12.749	-20.464	-20.464	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.867	0.946	15.473	14.312	14.312	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.080	0.024	16.817	-0.304	-0.304	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.947	0.971	17.726	11.528	11.528	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.012	-0.016	14.684	0.259	0.259	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.833	-0.895	12.121	-20.397	-20.397	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.061	-0.024	13.212	-0.648	-0.648	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.779	-0.883	13.800	-18.452	-18.452	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.009	0.009	10.146	0.587	0.587	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.035	-0.003	12.127	-0.986	-0.986	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.014	0.014	13.103	-0.160	-0.160	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.127	-0.056	13.860	0.764	0.764	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.055	0.024	9.105	0.267	0.267	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.027	0.008	12.250	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.866	0.938	14.577	15.993	15.993	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.006	0.013	11.425	0.746	0.746	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.053	0.022	11.424	0.263	0.263	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.030	-0.033	14.142	0.886	0.886	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.033	-0.015	17.139	0.868	0.868	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.009	-0.006	12.191	0.737	0.737	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.049	0.019	12.848	0.366	0.366	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.004	0.017	17.811	0.788	0.788	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.019	0.008	18.796	0.963	0.963	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.004	0.014	17.668	0.509	0.509	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.029	-0.006	19.818	0.598	0.598	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.045	-0.035	22.699	0.697	0.697	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.062	-0.034	22.905	1.029	1.029	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.913	0.968	23.339	11.255	11.255	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.023	0.000	17.719	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.860	0.917	16.381	17.424	17.424	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.003	0.005	12.362	0.072	0.072	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.038	0.017	11.517	0.093	0.093	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.766	-0.879	10.462	-28.318	-28.318	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.076	-0.036	3.804	2.354	2.487	-0.001	-0.017	-0.115	0.000
71	A	73	GLN	0	0.008	-0.016	6.640	-4.160	-4.160	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.885	-0.950	8.121	-23.297	-23.297	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.817	-0.886	4.458	-44.059	-43.999	-0.001	-0.002	-0.057	0.000
74	A	76	LEU	0	-0.017	-0.004	2.222	-6.309	-6.399	2.587	-0.885	-1.613	-0.010
75	A	77	ILE	0	-0.028	-0.019	4.839	1.836	1.865	-0.001	-0.002	-0.026	0.000
76	A	78	ARG	1	0.821	0.898	7.727	32.029	32.029	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.070	-0.049	2.616	-21.717	-18.583	0.517	-1.738	-1.914	-0.022
78	A	80	MET	0	-0.079	-0.023	5.668	3.114	3.114	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.091	-0.041	7.618	5.465	5.465	0.000	0.000	0.000	0.000

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