FMO DATABASE

FMODB ID: 6Y63Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-251256.282331
FMO2-HF: Nuclear repulsion	225880.5457
FMO2-HF: Total energy	-25375.73663
FMO2-MP2: Total energy	-25446.320206

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.
-2.125	-0.907	-0.015	-0.466	-0.737	0.001

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 : -0.061 / q_NPA : -0.051

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	B	445	ASP	-1	-0.854	-0.940	3.845	-3.735	-2.517	-0.015	-0.466	-0.737	0.001
4	B	446	GLU	-1	-0.871	-0.956	6.494	0.856	0.856	0.000	0.000	0.000	0.000
5	B	447	MET	0	-0.037	0.008	7.879	0.210	0.210	0.000	0.000	0.000	0.000
6	B	448	LYS	1	0.984	0.987	9.886	0.611	0.611	0.000	0.000	0.000	0.000
7	B	449	GLN	0	0.019	0.027	12.089	0.078	0.078	0.000	0.000	0.000	0.000
8	B	450	THR	0	-0.040	-0.044	12.476	0.016	0.016	0.000	0.000	0.000	0.000
9	B	451	ILE	0	-0.021	-0.010	13.173	0.005	0.005	0.000	0.000	0.000	0.000
10	B	452	ALA	0	0.005	0.011	15.952	0.030	0.030	0.000	0.000	0.000	0.000
11	B	453	LYS	1	0.919	0.967	17.548	0.076	0.076	0.000	0.000	0.000	0.000
12	B	454	GLN	0	0.010	-0.003	18.053	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	455	GLU	-1	-0.978	-0.993	19.046	-0.188	-0.188	0.000	0.000	0.000	0.000
14	B	456	GLU	-1	-0.897	-0.942	22.050	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	457	ASP	-1	-0.878	-0.928	23.382	-0.061	-0.061	0.000	0.000	0.000	0.000
16	B	458	LEU	0	-0.062	-0.045	23.034	0.002	0.002	0.000	0.000	0.000	0.000
17	B	459	GLU	-1	-0.932	-0.965	26.017	-0.059	-0.059	0.000	0.000	0.000	0.000
18	B	460	THR	0	0.017	-0.004	27.718	0.011	0.011	0.000	0.000	0.000	0.000
19	B	461	MET	0	-0.022	-0.005	28.916	0.004	0.004	0.000	0.000	0.000	0.000
20	B	462	THR	0	-0.099	-0.040	30.139	0.005	0.005	0.000	0.000	0.000	0.000
21	B	463	ILE	0	0.056	0.032	32.270	0.005	0.005	0.000	0.000	0.000	0.000
22	B	464	LEU	0	-0.003	-0.007	32.349	0.005	0.005	0.000	0.000	0.000	0.000
23	B	465	ARG	1	0.901	0.951	31.963	0.090	0.090	0.000	0.000	0.000	0.000
24	B	466	ALA	0	0.048	0.022	36.613	0.003	0.003	0.000	0.000	0.000	0.000
25	B	467	GLN	0	-0.009	-0.010	38.081	0.004	0.004	0.000	0.000	0.000	0.000
26	B	468	MET	0	-0.052	-0.022	39.140	0.002	0.002	0.000	0.000	0.000	0.000
27	B	469	GLU	-1	-0.965	-0.993	39.842	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	470	VAL	0	0.016	0.016	42.682	0.002	0.002	0.000	0.000	0.000	0.000
29	B	471	TYR	0	0.029	0.008	42.164	0.002	0.002	0.000	0.000	0.000	0.000
30	B	472	CYS	0	-0.093	-0.032	45.201	0.002	0.002	0.000	0.000	0.000	0.000
31	B	473	SER	0	0.003	-0.018	46.959	0.001	0.001	0.000	0.000	0.000	0.000
32	B	474	ASP	-1	-0.889	-0.935	48.274	-0.023	-0.023	0.000	0.000	0.000	0.000
33	B	475	PHE	0	-0.023	-0.003	49.890	0.002	0.002	0.000	0.000	0.000	0.000
34	B	476	HIS	0	-0.017	-0.008	49.921	0.002	0.002	0.000	0.000	0.000	0.000
35	B	477	ALA	0	0.011	0.014	53.276	0.001	0.001	0.000	0.000	0.000	0.000
36	B	478	GLU	-1	-0.901	-0.950	54.374	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	479	ARG	1	0.852	0.929	55.754	0.027	0.027	0.000	0.000	0.000	0.000
38	B	480	ALA	0	0.044	0.017	57.568	0.001	0.001	0.000	0.000	0.000	0.000
39	B	481	ALA	0	0.020	0.020	59.011	0.001	0.001	0.000	0.000	0.000	0.000
40	B	482	ARG	1	0.937	0.956	59.304	0.021	0.021	0.000	0.000	0.000	0.000
41	B	483	GLU	-1	-0.965	-0.998	60.880	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	484	LYS	1	0.926	0.976	63.437	0.016	0.016	0.000	0.000	0.000	0.000
43	B	485	ILE	0	0.032	0.013	64.577	0.001	0.001	0.000	0.000	0.000	0.000
44	B	486	HIS	0	-0.036	-0.019	65.940	0.001	0.001	0.000	0.000	0.000	0.000
45	B	487	GLU	-1	-0.934	-0.963	67.711	-0.017	-0.017	0.000	0.000	0.000	0.000
46	B	488	GLU	-1	-0.924	-0.979	69.175	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	489	LYS	1	0.898	0.951	69.920	0.015	0.015	0.000	0.000	0.000	0.000
48	B	490	GLU	-1	-0.932	-0.980	71.500	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	491	GLN	0	-0.035	-0.012	73.750	0.000	0.000	0.000	0.000	0.000	0.000
50	B	492	LEU	0	-0.001	-0.002	74.813	0.001	0.001	0.000	0.000	0.000	0.000
51	B	493	ALA	0	0.005	0.011	75.988	0.000	0.000	0.000	0.000	0.000	0.000
52	B	494	LEU	0	0.018	0.020	77.894	0.000	0.000	0.000	0.000	0.000	0.000
53	B	495	GLN	0	-0.037	-0.034	79.876	0.000	0.000	0.000	0.000	0.000	0.000
54	B	496	LEU	0	-0.009	0.002	79.674	0.001	0.001	0.000	0.000	0.000	0.000
55	B	497	ALA	0	-0.006	0.000	81.647	0.000	0.000	0.000	0.000	0.000	0.000
56	B	498	VAL	0	-0.071	-0.045	83.534	0.000	0.000	0.000	0.000	0.000	0.000
57	B	499	LEU	0	-0.054	-0.016	85.607	0.000	0.000	0.000	0.000	0.000	0.000
58	B	500	LEU	0	-0.020	-0.003	87.865	0.000	0.000	0.000	0.000	0.000	0.000
59	B	501	LYS	1	0.957	0.990	87.156	0.011	0.011	0.000	0.000	0.000	0.000

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