FMO DATABASE

FMODB ID: G5R31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-316731.029927
FMO2-HF: Nuclear repulsion	294107.108451
FMO2-HF: Total energy	-22623.921476
FMO2-MP2: Total energy	-22690.388245

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.
93.746	94.998	4.243	-2.124	-3.371	-0.021

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 : 1.037 / q_NPA : 1.017

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	-0.003	-0.010	2.529	-23.598	-22.524	4.244	-2.105	-3.214	-0.021
4	A	382	ALA	0	0.020	0.022	4.594	8.425	8.603	-0.001	-0.019	-0.157	0.000
5	A	383	TRP	0	0.012	-0.017	6.956	-0.968	-0.968	0.000	0.000	0.000	0.000
6	A	384	LEU	0	0.040	0.044	8.624	0.677	0.677	0.000	0.000	0.000	0.000
7	A	385	TRP	0	0.078	0.033	11.372	1.875	1.875	0.000	0.000	0.000	0.000
8	A	386	GLU	-1	-0.836	-0.929	13.974	-21.019	-21.019	0.000	0.000	0.000	0.000
9	A	387	GLU	-1	-0.789	-0.890	10.023	-28.180	-28.180	0.000	0.000	0.000	0.000
10	A	388	ASP	-1	-0.759	-0.878	14.641	-20.092	-20.092	0.000	0.000	0.000	0.000
11	A	389	LYS	1	0.923	0.972	16.636	15.050	15.050	0.000	0.000	0.000	0.000
12	A	390	ASN	0	0.004	0.005	17.439	1.928	1.928	0.000	0.000	0.000	0.000
13	A	391	LEU	0	0.007	0.017	16.908	0.807	0.807	0.000	0.000	0.000	0.000
14	A	392	ARG	1	0.988	0.984	19.468	15.983	15.983	0.000	0.000	0.000	0.000
15	A	393	SER	0	-0.111	-0.062	22.257	0.899	0.899	0.000	0.000	0.000	0.000
16	A	394	GLY	0	0.027	0.001	22.557	0.585	0.585	0.000	0.000	0.000	0.000
17	A	395	VAL	0	-0.017	-0.020	22.650	0.480	0.480	0.000	0.000	0.000	0.000
18	A	396	ARG	1	0.900	0.971	25.234	12.333	12.333	0.000	0.000	0.000	0.000
19	A	397	LYS	1	0.944	0.988	27.349	11.265	11.265	0.000	0.000	0.000	0.000
20	A	398	TYR	0	-0.009	-0.016	25.601	0.248	0.248	0.000	0.000	0.000	0.000
21	A	399	GLY	0	0.061	0.046	27.960	0.274	0.274	0.000	0.000	0.000	0.000
22	A	400	GLU	-1	-0.846	-0.953	25.319	-12.475	-12.475	0.000	0.000	0.000	0.000
23	A	401	GLY	0	0.012	-0.004	24.403	0.340	0.340	0.000	0.000	0.000	0.000
24	A	402	ASN	0	-0.042	-0.007	24.840	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	403	TRP	0	0.028	0.005	19.364	-0.375	-0.375	0.000	0.000	0.000	0.000
26	A	404	SER	0	0.041	0.004	20.111	-0.724	-0.724	0.000	0.000	0.000	0.000
27	A	405	LYS	1	1.009	1.013	21.174	10.831	10.831	0.000	0.000	0.000	0.000
28	A	406	ILE	0	-0.019	0.025	19.866	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	407	LEU	0	-0.033	-0.036	14.942	-0.235	-0.235	0.000	0.000	0.000	0.000
30	A	408	LEU	0	-0.008	-0.002	18.690	-0.340	-0.340	0.000	0.000	0.000	0.000
31	A	409	HIS	0	-0.063	-0.031	21.188	0.700	0.700	0.000	0.000	0.000	0.000
32	A	410	TYR	0	-0.023	0.005	19.729	0.420	0.420	0.000	0.000	0.000	0.000
33	A	411	LYS	1	0.961	0.988	13.479	21.083	21.083	0.000	0.000	0.000	0.000
34	A	412	PHE	0	0.022	-0.001	13.578	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	413	ASN	0	-0.049	-0.038	8.546	1.509	1.509	0.000	0.000	0.000	0.000
36	A	414	ASN	0	-0.023	0.000	6.648	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	415	ARG	1	0.846	0.898	7.969	30.565	30.565	0.000	0.000	0.000	0.000
38	A	416	THR	0	0.088	0.027	10.982	1.345	1.345	0.000	0.000	0.000	0.000
39	A	417	SER	0	0.057	0.016	13.380	-0.479	-0.479	0.000	0.000	0.000	0.000
40	A	418	VAL	0	0.046	0.016	14.406	0.273	0.273	0.000	0.000	0.000	0.000
41	A	419	MET	0	0.004	0.027	8.202	-0.514	-0.514	0.000	0.000	0.000	0.000
42	A	420	LEU	0	0.012	0.015	13.413	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	421	LYS	1	0.880	0.946	16.216	16.596	16.596	0.000	0.000	0.000	0.000
44	A	422	ASP	-1	-0.842	-0.919	14.472	-17.784	-17.784	0.000	0.000	0.000	0.000
45	A	423	ARG	1	0.824	0.919	13.443	21.838	21.838	0.000	0.000	0.000	0.000
46	A	424	TRP	0	0.054	0.024	15.995	0.168	0.168	0.000	0.000	0.000	0.000
47	A	425	ARG	1	0.918	0.962	17.364	16.333	16.333	0.000	0.000	0.000	0.000
48	A	426	THR	0	-0.088	-0.063	15.544	0.060	0.060	0.000	0.000	0.000	0.000
49	A	427	MET	0	-0.005	-0.014	17.488	0.295	0.295	0.000	0.000	0.000	0.000
50	A	428	LYS	1	0.883	0.953	19.437	12.852	12.852	0.000	0.000	0.000	0.000
51	A	429	LYS	1	0.880	0.967	19.870	15.385	15.385	0.000	0.000	0.000	0.000
52	A	430	LEU	0	0.018	0.012	16.914	-0.208	-0.208	0.000	0.000	0.000	0.000

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