FMO DATABASE

FMODB ID: 987J2

Calculation Name: 2BSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSK

Chain ID: A

ChEMBL ID:

UniProt ID: P62072

Base Structure: X-ray

Registration Date: 2023-09-23

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395195.078342
FMO2-HF: Nuclear repulsion	363926.811133
FMO2-HF: Total energy	-31268.267208
FMO2-MP2: Total energy	-31355.71271

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:13:GLN)

Summations of interaction energy for fragment #1(A:13: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.
-42.291	-39.732	17.133	-11.154	-8.538	-0.056

Interaction energy analysis for fragmet #1(A:13:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.040

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	15	LYS	1	0.960	0.972	3.045	-16.110	-10.677	0.452	-2.829	-3.056	0.028
4	A	16	GLU	-1	-0.804	-0.891	1.768	-25.931	-29.021	16.682	-8.296	-5.296	-0.084
5	A	17	PHE	0	0.020	0.027	4.390	0.131	0.347	-0.001	-0.029	-0.186	0.000
6	A	18	LEU	0	0.037	0.015	7.048	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	19	GLY	0	-0.020	-0.004	7.428	-0.154	-0.154	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.008	-0.024	8.289	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.015	0.011	10.472	0.023	0.023	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.006	-0.013	11.599	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.992	1.003	13.139	0.140	0.140	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.072	-0.024	14.675	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.015	-0.012	16.459	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.932	-0.962	17.939	0.055	0.055	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.011	-0.013	18.171	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	28	CYS	0	-0.042	-0.050	20.408	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	29	PHE	0	0.003	0.008	22.133	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.001	-0.008	23.038	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.909	-0.942	25.042	0.007	0.007	0.000	0.000	0.000	0.000
20	A	32	CYS	0	-0.131	-0.052	26.468	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.039	0.003	27.488	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.831	0.910	29.660	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	35	ASP	-1	-0.867	-0.900	32.791	0.085	0.085	0.000	0.000	0.000	0.000
24	A	36	PHE	0	-0.027	-0.018	29.966	0.011	0.011	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.047	-0.037	35.806	0.000	0.000	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.034	-0.023	36.871	0.005	0.005	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.951	0.970	32.503	-0.177	-0.177	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.979	-0.982	32.823	0.186	0.186	0.000	0.000	0.000	0.000
29	A	41	VAL	0	0.008	-0.002	28.301	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.938	0.983	31.755	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	43	PRO	0	0.043	0.007	32.937	0.005	0.005	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.869	-0.939	33.533	0.090	0.090	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.761	-0.906	30.328	0.124	0.124	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.022	0.002	28.857	0.011	0.011	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.001	0.005	28.393	0.017	0.017	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.017	-0.001	24.725	0.000	0.000	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.891	-0.939	24.139	0.248	0.248	0.000	0.000	0.000	0.000
38	A	51	HIS	0	-0.060	-0.031	24.292	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	53	LEU	0	0.031	0.011	18.126	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	54	GLN	0	0.000	-0.015	19.944	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	55	LYS	1	0.911	0.952	20.973	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	56	TYR	0	0.062	0.038	14.037	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.025	0.036	14.791	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.922	0.955	17.574	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.021	0.000	18.765	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	60	THR	0	-0.037	-0.023	14.445	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	61	GLN	0	0.002	-0.005	15.313	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	62	ARG	1	0.959	0.980	16.672	0.047	0.047	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.007	0.000	17.486	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	64	SER	0	0.022	-0.002	13.572	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	65	MET	0	-0.016	-0.001	15.547	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.882	0.914	17.746	0.157	0.157	0.000	0.000	0.000	0.000
53	A	67	PHE	0	0.023	0.023	13.616	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	68	GLN	0	0.027	0.010	12.487	0.042	0.042	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.881	-0.925	16.938	-0.249	-0.249	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.036	-0.018	19.328	0.045	0.045	0.000	0.000	0.000	0.000
57	A	71	HIS	0	0.015	-0.018	15.587	0.038	0.038	0.000	0.000	0.000	0.000
58	A	72	ILE	0	-0.055	-0.036	18.187	0.006	0.006	0.000	0.000	0.000	0.000
59	A	73	GLN	0	0.008	0.020	20.693	0.053	0.053	0.000	0.000	0.000	0.000
60	A	74	GLN	0	-0.018	0.009	19.875	0.046	0.046	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.042	-0.014	20.588	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	76	GLU	-1	-0.882	-0.951	22.665	-0.266	-0.266	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.014	-0.006	25.852	0.024	0.024	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.069	-0.028	22.769	0.012	0.012	0.000	0.000	0.000	0.000
65	A	79	ALA	0	0.012	-0.003	27.120	0.016	0.016	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.029	0.025	28.734	0.016	0.016	0.000	0.000	0.000	0.000
67	A	81	LYS	1	1.005	0.989	28.953	0.356	0.356	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.058	-0.029	29.897	0.015	0.015	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.006	0.018	31.968	0.007	0.007	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.070	-0.035	35.059	0.013	0.013	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.039	0.001	36.703	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLN)