FMO DATABASE

FMODB ID: 7Y1GK

Calculation Name: 1W6X-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W6X

Chain ID: A

ChEMBL ID:

UniProt ID: Q15080

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-300813.289244
FMO2-HF: Nuclear repulsion	279219.157939
FMO2-HF: Total energy	-21594.131305
FMO2-MP2: Total energy	-21658.368657

3D Structure Molmil

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:173:MET)

Summations of interaction energy for fragment #1(A:173:MET)

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.
-39.907	-31.482	4.791	-4.9	-8.315	-0.041

Interaction energy analysis for fragmet #1(A:173:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.913

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	175	ALA	0	0.022	0.013	3.836	-1.562	0.462	-0.008	-0.977	-1.039	-0.003
26	A	198	PHE	0	-0.040	-0.032	3.519	-9.691	-9.327	0.001	-0.157	-0.208	-0.001
27	A	199	LEU	0	-0.036	-0.021	2.137	1.643	3.163	1.686	-0.973	-2.233	-0.009
28	A	200	LEU	0	-0.031	-0.010	3.168	-15.410	-13.966	0.057	-0.881	-0.621	-0.008
54	A	226	ILE	0	-0.026	-0.028	3.761	-2.729	-2.408	0.010	-0.062	-0.268	0.000
55	A	227	LEU	0	-0.049	-0.029	4.676	3.043	3.236	-0.001	-0.025	-0.166	0.000
56	A	228	LYS	0	0.032	0.022	2.300	-15.400	-12.841	3.046	-1.825	-3.780	-0.020
4	A	176	GLU	-1	-0.898	-0.933	6.560	-22.624	-22.624	0.000	0.000	0.000	0.000
5	A	177	ALA	0	-0.009	0.009	10.122	0.496	0.496	0.000	0.000	0.000	0.000
6	A	178	LEU	0	-0.011	-0.009	13.045	0.977	0.977	0.000	0.000	0.000	0.000
7	A	179	PHE	0	-0.020	-0.013	15.509	1.266	1.266	0.000	0.000	0.000	0.000
8	A	180	ASP	-1	-0.842	-0.922	16.901	-16.165	-16.165	0.000	0.000	0.000	0.000
9	A	181	PHE	0	-0.060	-0.021	15.905	0.451	0.451	0.000	0.000	0.000	0.000
10	A	182	THR	0	-0.038	-0.026	18.519	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	183	GLY	0	0.016	0.018	20.006	0.336	0.336	0.000	0.000	0.000	0.000
12	A	184	ASN	0	-0.046	-0.038	20.878	0.875	0.875	0.000	0.000	0.000	0.000
13	A	185	SER	0	0.006	0.005	21.311	0.449	0.449	0.000	0.000	0.000	0.000
14	A	186	LYS	1	0.960	0.976	20.819	13.921	13.921	0.000	0.000	0.000	0.000
15	A	187	LEU	0	-0.018	-0.018	18.193	-0.365	-0.365	0.000	0.000	0.000	0.000
16	A	188	GLU	-1	-0.825	-0.905	16.452	-16.446	-16.446	0.000	0.000	0.000	0.000
17	A	189	LEU	0	-0.076	-0.019	11.119	0.398	0.398	0.000	0.000	0.000	0.000
18	A	190	ASN	0	0.039	0.015	15.159	-0.498	-0.498	0.000	0.000	0.000	0.000
19	A	191	PHE	0	-0.069	-0.043	13.066	-0.895	-0.895	0.000	0.000	0.000	0.000
20	A	192	LYS	1	0.955	0.972	16.694	15.445	15.445	0.000	0.000	0.000	0.000
21	A	193	ALA	0	0.035	0.010	16.382	-1.310	-1.310	0.000	0.000	0.000	0.000
22	A	194	GLY	0	0.019	0.009	15.081	0.769	0.769	0.000	0.000	0.000	0.000
23	A	195	ASP	-1	-0.809	-0.854	13.672	-20.145	-20.145	0.000	0.000	0.000	0.000
24	A	196	VAL	0	-0.016	-0.016	8.364	-1.888	-1.888	0.000	0.000	0.000	0.000
25	A	197	ILE	0	-0.016	0.004	7.618	-0.385	-0.385	0.000	0.000	0.000	0.000
29	A	201	SER	0	-0.006	-0.009	5.731	0.830	0.830	0.000	0.000	0.000	0.000
30	A	202	ARG	1	0.935	0.971	6.917	29.650	29.650	0.000	0.000	0.000	0.000
31	A	203	ILE	0	0.040	0.030	9.376	1.020	1.020	0.000	0.000	0.000	0.000
32	A	204	ASN	0	0.013	-0.001	12.833	1.644	1.644	0.000	0.000	0.000	0.000
33	A	205	LYS	1	0.839	0.899	12.848	14.961	14.961	0.000	0.000	0.000	0.000
34	A	206	ASP	-1	-0.824	-0.893	12.965	-18.281	-18.281	0.000	0.000	0.000	0.000
35	A	207	TRP	0	0.028	0.025	12.926	-0.270	-0.270	0.000	0.000	0.000	0.000
36	A	208	LEU	0	-0.040	-0.025	6.303	-1.164	-1.164	0.000	0.000	0.000	0.000
37	A	209	GLU	-1	-0.852	-0.915	8.648	-22.587	-22.587	0.000	0.000	0.000	0.000
38	A	210	GLY	0	0.001	-0.016	7.141	-6.949	-6.949	0.000	0.000	0.000	0.000
39	A	211	THR	0	-0.004	0.004	8.024	4.582	4.582	0.000	0.000	0.000	0.000
40	A	212	VAL	0	0.028	0.011	9.176	-2.866	-2.866	0.000	0.000	0.000	0.000
41	A	213	ARG	1	0.829	0.876	11.991	19.613	19.613	0.000	0.000	0.000	0.000
42	A	214	GLY	0	0.008	0.017	14.402	1.178	1.178	0.000	0.000	0.000	0.000
43	A	215	ALA	0	-0.020	0.003	14.870	0.894	0.894	0.000	0.000	0.000	0.000
44	A	216	THR	0	-0.007	-0.044	11.141	-1.464	-1.464	0.000	0.000	0.000	0.000
45	A	217	GLY	0	0.006	0.018	12.087	1.980	1.980	0.000	0.000	0.000	0.000
46	A	218	ILE	0	0.017	0.011	11.791	-2.337	-2.337	0.000	0.000	0.000	0.000
47	A	219	PHE	0	0.000	-0.008	8.038	0.480	0.480	0.000	0.000	0.000	0.000
48	A	220	PRO	0	0.027	0.026	12.651	-1.389	-1.389	0.000	0.000	0.000	0.000
49	A	221	LEU	0	-0.026	-0.031	8.766	-0.853	-0.853	0.000	0.000	0.000	0.000
50	A	222	SER	0	-0.006	-0.013	11.649	-0.727	-0.727	0.000	0.000	0.000	0.000
51	A	223	PHE	0	0.033	0.021	13.740	0.918	0.918	0.000	0.000	0.000	0.000
52	A	224	VAL	0	-0.021	-0.006	8.466	-0.415	-0.415	0.000	0.000	0.000	0.000
53	A	225	LYS	1	0.968	1.003	8.145	27.285	27.285	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:173:MET)