FMO DATABASE

FMODB ID: 897YY

Calculation Name: 1W0T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W0T

Chain ID: A

ChEMBL ID:

UniProt ID: P54274

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	52
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-316767.858844
FMO2-HF: Nuclear repulsion	294143.625392
FMO2-HF: Total energy	-22624.233453
FMO2-MP2: Total energy	-22690.668581

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:379:LYS)

Summations of interaction energy for fragment #1(A:379: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.
86.945	87.116	8.06	-3.835	-4.397	-0.047

Interaction energy analysis for fragmet #1(A:379:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.998 / q_NPA : 0.993

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	381	GLN	0	-0.019	-0.023	1.958	-33.203	-33.283	8.061	-3.770	-4.211	-0.047
4	A	382	ALA	0	0.026	0.032	4.059	9.371	9.622	-0.001	-0.065	-0.186	0.000
5	A	383	TRP	0	0.012	-0.018	6.641	-1.189	-1.189	0.000	0.000	0.000	0.000
6	A	384	LEU	0	0.043	0.040	7.911	0.855	0.855	0.000	0.000	0.000	0.000
7	A	385	TRP	0	0.050	0.014	11.352	1.987	1.987	0.000	0.000	0.000	0.000
8	A	386	GLU	-1	-0.828	-0.922	13.695	-20.954	-20.954	0.000	0.000	0.000	0.000
9	A	387	GLU	-1	-0.767	-0.877	10.057	-29.155	-29.155	0.000	0.000	0.000	0.000
10	A	388	ASP	-1	-0.748	-0.846	14.651	-19.629	-19.629	0.000	0.000	0.000	0.000
11	A	389	LYS	1	0.944	0.982	16.439	15.219	15.219	0.000	0.000	0.000	0.000
12	A	390	ASN	0	-0.014	-0.003	17.286	1.793	1.793	0.000	0.000	0.000	0.000
13	A	391	LEU	0	0.004	0.015	16.567	0.808	0.808	0.000	0.000	0.000	0.000
14	A	392	ARG	1	0.995	0.986	18.855	16.197	16.197	0.000	0.000	0.000	0.000
15	A	393	SER	0	-0.107	-0.073	22.091	0.918	0.918	0.000	0.000	0.000	0.000
16	A	394	GLY	0	0.027	0.002	22.457	0.586	0.586	0.000	0.000	0.000	0.000
17	A	395	VAL	0	-0.027	-0.021	22.408	0.484	0.484	0.000	0.000	0.000	0.000
18	A	396	ARG	1	0.896	0.972	24.969	12.331	12.331	0.000	0.000	0.000	0.000
19	A	397	LYS	1	0.917	0.971	27.221	11.499	11.499	0.000	0.000	0.000	0.000
20	A	398	TYR	0	-0.011	-0.022	25.524	0.337	0.337	0.000	0.000	0.000	0.000
21	A	399	GLY	0	0.073	0.053	27.724	0.280	0.280	0.000	0.000	0.000	0.000
22	A	400	GLU	-1	-0.800	-0.911	24.716	-12.885	-12.885	0.000	0.000	0.000	0.000
23	A	401	GLY	0	0.017	-0.001	24.436	0.346	0.346	0.000	0.000	0.000	0.000
24	A	402	ASN	0	-0.045	-0.007	24.854	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	403	TRP	0	0.041	0.007	19.392	-0.398	-0.398	0.000	0.000	0.000	0.000
26	A	404	SER	0	0.038	0.003	20.113	-0.728	-0.728	0.000	0.000	0.000	0.000
27	A	405	LYS	1	1.014	1.014	21.177	10.909	10.909	0.000	0.000	0.000	0.000
28	A	406	ILE	0	-0.019	0.019	20.118	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	407	LEU	0	-0.032	-0.033	14.961	-0.236	-0.236	0.000	0.000	0.000	0.000
30	A	408	LEU	0	0.000	0.002	18.714	-0.357	-0.357	0.000	0.000	0.000	0.000
31	A	409	HIS	0	-0.055	-0.014	21.204	0.736	0.736	0.000	0.000	0.000	0.000
32	A	410	TYR	0	-0.021	0.002	19.795	0.433	0.433	0.000	0.000	0.000	0.000
33	A	411	LYS	1	0.954	0.986	12.660	22.201	22.201	0.000	0.000	0.000	0.000
34	A	412	PHE	0	0.043	0.002	13.519	-0.284	-0.284	0.000	0.000	0.000	0.000
35	A	413	ASN	0	-0.044	-0.018	8.421	2.240	2.240	0.000	0.000	0.000	0.000
36	A	414	ASN	0	-0.003	0.011	7.448	-1.033	-1.033	0.000	0.000	0.000	0.000
37	A	415	ARG	1	0.840	0.898	7.642	30.894	30.894	0.000	0.000	0.000	0.000
38	A	416	THR	0	0.088	0.028	11.003	1.425	1.425	0.000	0.000	0.000	0.000
39	A	417	SER	0	0.066	0.020	13.374	-0.504	-0.504	0.000	0.000	0.000	0.000
40	A	418	VAL	0	0.036	0.011	14.362	0.282	0.282	0.000	0.000	0.000	0.000
41	A	419	MET	0	0.008	0.022	7.738	-0.463	-0.463	0.000	0.000	0.000	0.000
42	A	420	LEU	0	0.000	0.012	13.437	-0.191	-0.191	0.000	0.000	0.000	0.000
43	A	421	LYS	1	0.852	0.932	16.257	17.230	17.230	0.000	0.000	0.000	0.000
44	A	422	ASP	-1	-0.807	-0.901	14.480	-17.578	-17.578	0.000	0.000	0.000	0.000
45	A	423	ARG	1	0.797	0.879	12.835	21.490	21.490	0.000	0.000	0.000	0.000
46	A	424	TRP	0	0.033	0.006	15.372	0.218	0.218	0.000	0.000	0.000	0.000
47	A	425	ARG	1	0.902	0.946	17.409	16.492	16.492	0.000	0.000	0.000	0.000
48	A	426	THR	0	-0.056	-0.036	14.701	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	427	MET	0	-0.032	-0.018	16.935	0.284	0.284	0.000	0.000	0.000	0.000
50	A	428	LYS	1	0.854	0.920	19.068	12.915	12.915	0.000	0.000	0.000	0.000
51	A	429	LYS	1	0.887	0.967	19.990	15.346	15.346	0.000	0.000	0.000	0.000
52	A	430	LEU	0	0.010	0.010	16.692	-0.233	-0.233	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:379:LYS)