FMO DATABASE

FMODB ID: ZVY2N

Calculation Name: 5B83-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B83

Chain ID: B

ChEMBL ID:

UniProt ID: Q96CV9

Base Structure: X-ray

Registration Date: 2023-09-20

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-251612.625717
FMO2-HF: Nuclear repulsion	226236.303535
FMO2-HF: Total energy	-25376.322182
FMO2-MP2: Total energy	-25446.894793

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:443:GLN)

Summations of interaction energy for fragment #1(B:443: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.
-2.564	-1.28	-0.015	-0.499	-0.77	0

Interaction energy analysis for fragmet #1(B:443:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.054

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].
3	B	445	ASP	-1	-0.836	-0.930	3.845	-4.090	-2.806	-0.015	-0.499	-0.770
4	B	446	GLU	-1	-0.881	-0.956	6.509	0.345	0.345	0.000	0.000	0.000
5	B	447	MET	0	-0.011	0.006	8.225	0.282	0.282	0.000	0.000	0.000
6	B	448	LYS	1	0.983	0.997	9.994	1.127	1.127	0.000	0.000	0.000
7	B	449	GLN	0	0.000	0.015	12.103	0.095	0.095	0.000	0.000	0.000
8	B	450	THR	0	-0.019	-0.029	12.556	0.041	0.041	0.000	0.000	0.000
9	B	451	ILE	0	-0.028	-0.012	12.964	0.019	0.019	0.000	0.000	0.000
10	B	452	ALA	0	0.019	0.014	15.968	0.048	0.048	0.000	0.000	0.000
11	B	453	LYS	1	0.769	0.874	17.559	0.192	0.192	0.000	0.000	0.000
12	B	454	GLN	0	0.012	0.004	17.976	0.003	0.003	0.000	0.000	0.000
13	B	455	GLU	-1	-0.936	-0.977	18.938	-0.344	-0.344	0.000	0.000	0.000
14	B	456	GLU	-1	-0.846	-0.910	22.067	-0.132	-0.132	0.000	0.000	0.000
15	B	457	ASP	-1	-0.845	-0.909	23.344	-0.137	-0.137	0.000	0.000	0.000
16	B	458	LEU	0	-0.071	-0.043	22.798	0.010	0.010	0.000	0.000	0.000
17	B	459	GLU	-1	-0.932	-0.960	26.031	-0.139	-0.139	0.000	0.000	0.000
18	B	460	THR	0	0.028	0.005	27.769	0.019	0.019	0.000	0.000	0.000
19	B	461	MET	0	-0.025	0.001	28.355	0.013	0.013	0.000	0.000	0.000
20	B	462	THR	0	-0.104	-0.055	30.277	0.009	0.009	0.000	0.000	0.000
21	B	463	ILE	0	0.054	0.029	32.456	0.009	0.009	0.000	0.000	0.000
22	B	464	LEU	0	-0.008	-0.008	32.074	0.009	0.009	0.000	0.000	0.000
23	B	465	ARG	1	0.903	0.950	32.299	0.142	0.142	0.000	0.000	0.000
24	B	466	ALA	0	0.039	0.022	36.626	0.006	0.006	0.000	0.000	0.000
25	B	467	GLN	0	-0.004	-0.007	38.094	0.007	0.007	0.000	0.000	0.000
26	B	468	MET	0	-0.044	-0.020	39.200	0.005	0.005	0.000	0.000	0.000
27	B	469	GLU	-1	-0.945	-0.988	39.684	-0.096	-0.096	0.000	0.000	0.000
28	B	470	VAL	0	0.008	0.013	42.695	0.004	0.004	0.000	0.000	0.000
29	B	471	TYR	0	0.021	0.003	41.833	0.004	0.004	0.000	0.000	0.000
30	B	472	CYS	0	-0.088	-0.029	45.215	0.004	0.004	0.000	0.000	0.000
31	B	473	SER	0	0.006	-0.015	46.970	0.002	0.002	0.000	0.000	0.000
32	B	474	ASP	-1	-0.897	-0.940	48.342	-0.051	-0.051	0.000	0.000	0.000
33	B	475	PHE	0	0.000	0.004	49.899	0.004	0.004	0.000	0.000	0.000
34	B	476	HIS	0	-0.018	-0.006	49.799	0.004	0.004	0.000	0.000	0.000
35	B	477	ALA	0	0.006	0.009	53.290	0.002	0.002	0.000	0.000	0.000
36	B	478	GLU	-1	-0.899	-0.948	54.390	-0.035	-0.035	0.000	0.000	0.000
37	B	479	ARG	1	0.798	0.895	55.758	0.047	0.047	0.000	0.000	0.000
38	B	480	ALA	0	0.011	0.004	57.580	0.002	0.002	0.000	0.000	0.000
39	B	481	ALA	0	0.017	0.019	59.023	0.002	0.002	0.000	0.000	0.000
40	B	482	ARG	1	0.958	0.966	59.225	0.038	0.038	0.000	0.000	0.000
41	B	483	GLU	-1	-0.912	-0.964	60.576	-0.041	-0.041	0.000	0.000	0.000
42	B	484	LYS	1	0.859	0.920	63.448	0.032	0.032	0.000	0.000	0.000
43	B	485	ILE	0	0.031	0.015	64.354	0.001	0.001	0.000	0.000	0.000
44	B	486	HIS	0	0.004	-0.003	65.946	0.002	0.002	0.000	0.000	0.000
45	B	487	GLU	-1	-0.904	-0.949	67.720	-0.030	-0.030	0.000	0.000	0.000
46	B	488	GLU	-1	-0.852	-0.919	68.948	-0.028	-0.028	0.000	0.000	0.000
47	B	489	LYS	1	0.800	0.890	69.667	0.028	0.028	0.000	0.000	0.000
48	B	490	GLU	-1	-0.877	-0.936	71.229	-0.026	-0.026	0.000	0.000	0.000
49	B	491	GLN	0	-0.049	-0.024	73.643	0.001	0.001	0.000	0.000	0.000
50	B	492	LEU	0	-0.018	-0.008	74.556	0.001	0.001	0.000	0.000	0.000
51	B	493	ALA	0	0.014	0.013	75.984	0.001	0.001	0.000	0.000	0.000
52	B	494	LEU	0	0.010	0.015	77.902	0.001	0.001	0.000	0.000	0.000
53	B	495	GLN	0	-0.037	-0.026	79.885	0.001	0.001	0.000	0.000	0.000
54	B	496	LEU	0	-0.015	-0.008	79.408	0.001	0.001	0.000	0.000	0.000
55	B	497	ALA	0	0.010	0.004	81.665	0.001	0.001	0.000	0.000	0.000
56	B	498	VAL	0	-0.060	-0.041	83.542	0.000	0.000	0.000	0.000	0.000
57	B	499	LEU	0	-0.051	-0.012	85.477	0.000	0.000	0.000	0.000	0.000
58	B	500	LEU	0	-0.018	-0.002	87.873	0.001	0.001	0.000	0.000	0.000
59	B	501	LYS	1	0.935	0.983	87.059	0.020	0.020	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:443:GLN)