FMO DATABASE

FMODB ID: R8518

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	OptAll
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	-251551.456024
FMO2-HF: Nuclear repulsion	226174.863283
FMO2-HF: Total energy	-25376.592741
FMO2-MP2: Total energy	-25447.073213

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.
-1.962	-0.843	-0.002	-0.452	-0.666	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 : -0.056 / q_NPA : -0.048

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	-0.738	-0.874	3.848	-4.028	-2.909	-0.002	-0.452	-0.666	0.001
4	B	446	GLU	-1	-0.875	-0.940	6.363	0.019	0.019	0.000	0.000	0.000	0.000
5	B	447	MET	0	-0.034	-0.013	8.248	0.287	0.287	0.000	0.000	0.000	0.000
6	B	448	LYS	1	0.843	0.904	8.633	2.149	2.149	0.000	0.000	0.000	0.000
7	B	449	GLN	0	-0.001	0.011	12.272	0.093	0.093	0.000	0.000	0.000	0.000
8	B	450	THR	0	-0.018	-0.018	12.613	0.060	0.060	0.000	0.000	0.000	0.000
9	B	451	ILE	0	-0.012	0.003	13.014	0.045	0.045	0.000	0.000	0.000	0.000
10	B	452	ALA	0	0.041	0.026	16.105	0.058	0.058	0.000	0.000	0.000	0.000
11	B	453	LYS	1	0.743	0.856	17.864	0.276	0.276	0.000	0.000	0.000	0.000
12	B	454	GLN	0	0.018	0.004	18.068	0.015	0.015	0.000	0.000	0.000	0.000
13	B	455	GLU	-1	-0.930	-0.978	18.981	-0.472	-0.472	0.000	0.000	0.000	0.000
14	B	456	GLU	-1	-0.828	-0.898	22.205	-0.214	-0.214	0.000	0.000	0.000	0.000
15	B	457	ASP	-1	-0.847	-0.907	23.488	-0.189	-0.189	0.000	0.000	0.000	0.000
16	B	458	LEU	0	-0.064	-0.031	22.639	0.016	0.016	0.000	0.000	0.000	0.000
17	B	459	GLU	-1	-0.924	-0.957	26.127	-0.208	-0.208	0.000	0.000	0.000	0.000
18	B	460	THR	0	0.015	0.006	27.976	0.024	0.024	0.000	0.000	0.000	0.000
19	B	461	MET	0	-0.043	-0.023	28.039	0.019	0.019	0.000	0.000	0.000	0.000
20	B	462	THR	0	-0.125	-0.077	30.397	0.011	0.011	0.000	0.000	0.000	0.000
21	B	463	ILE	0	0.040	0.022	32.581	0.012	0.012	0.000	0.000	0.000	0.000
22	B	464	LEU	0	-0.002	-0.006	31.989	0.012	0.012	0.000	0.000	0.000	0.000
23	B	465	ARG	1	0.903	0.963	32.298	0.175	0.175	0.000	0.000	0.000	0.000
24	B	466	ALA	0	0.068	0.034	36.846	0.007	0.007	0.000	0.000	0.000	0.000
25	B	467	GLN	0	0.001	0.005	38.364	0.007	0.007	0.000	0.000	0.000	0.000
26	B	468	MET	0	-0.040	-0.019	39.473	0.007	0.007	0.000	0.000	0.000	0.000
27	B	469	GLU	-1	-0.949	-0.987	39.301	-0.125	-0.125	0.000	0.000	0.000	0.000
28	B	470	VAL	0	0.011	0.013	42.830	0.005	0.005	0.000	0.000	0.000	0.000
29	B	471	TYR	0	0.033	0.019	42.034	0.004	0.004	0.000	0.000	0.000	0.000
30	B	472	CYS	0	-0.079	-0.025	45.343	0.006	0.006	0.000	0.000	0.000	0.000
31	B	473	SER	0	-0.027	-0.030	47.101	0.003	0.003	0.000	0.000	0.000	0.000
32	B	474	ASP	-1	-0.867	-0.941	47.880	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	475	PHE	0	-0.039	-0.017	49.854	0.005	0.005	0.000	0.000	0.000	0.000
34	B	476	HIS	0	-0.016	-0.019	49.750	0.006	0.006	0.000	0.000	0.000	0.000
35	B	477	ALA	0	-0.005	0.005	53.268	0.003	0.003	0.000	0.000	0.000	0.000
36	B	478	GLU	-1	-0.911	-0.953	54.469	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	479	ARG	1	0.810	0.896	55.759	0.060	0.060	0.000	0.000	0.000	0.000
38	B	480	ALA	0	0.027	0.013	57.643	0.002	0.002	0.000	0.000	0.000	0.000
39	B	481	ALA	0	0.010	0.013	59.122	0.002	0.002	0.000	0.000	0.000	0.000
40	B	482	ARG	1	0.970	0.977	59.079	0.049	0.049	0.000	0.000	0.000	0.000
41	B	483	GLU	-1	-0.891	-0.946	60.633	-0.051	-0.051	0.000	0.000	0.000	0.000
42	B	484	LYS	1	0.831	0.906	63.480	0.044	0.044	0.000	0.000	0.000	0.000
43	B	485	ILE	0	0.040	0.016	64.472	0.002	0.002	0.000	0.000	0.000	0.000
44	B	486	HIS	0	-0.002	0.001	66.086	0.002	0.002	0.000	0.000	0.000	0.000
45	B	487	GLU	-1	-0.879	-0.936	67.818	-0.039	-0.039	0.000	0.000	0.000	0.000
46	B	488	GLU	-1	-0.872	-0.913	68.948	-0.038	-0.038	0.000	0.000	0.000	0.000
47	B	489	LYS	1	0.801	0.888	69.452	0.037	0.037	0.000	0.000	0.000	0.000
48	B	490	GLU	-1	-0.808	-0.897	71.190	-0.034	-0.034	0.000	0.000	0.000	0.000
49	B	491	GLN	0	-0.065	-0.042	73.485	0.002	0.002	0.000	0.000	0.000	0.000
50	B	492	LEU	0	-0.024	-0.006	74.207	0.001	0.001	0.000	0.000	0.000	0.000
51	B	493	ALA	0	-0.001	-0.001	75.909	0.001	0.001	0.000	0.000	0.000	0.000
52	B	494	LEU	0	-0.008	0.002	77.797	0.001	0.001	0.000	0.000	0.000	0.000
53	B	495	GLN	0	-0.026	-0.028	79.732	0.001	0.001	0.000	0.000	0.000	0.000
54	B	496	LEU	0	-0.018	-0.016	79.192	0.001	0.001	0.000	0.000	0.000	0.000
55	B	497	ALA	0	-0.014	-0.003	81.752	0.001	0.001	0.000	0.000	0.000	0.000
56	B	498	VAL	0	-0.065	-0.035	83.575	0.001	0.001	0.000	0.000	0.000	0.000
57	B	499	LEU	0	-0.048	-0.012	85.339	0.000	0.000	0.000	0.000	0.000	0.000
58	B	500	LEU	0	-0.017	0.001	88.025	0.001	0.001	0.000	0.000	0.000	0.000
59	B	501	LYS	1	0.956	0.991	86.726	0.026	0.026	0.000	0.000	0.000	0.000

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