FMO DATABASE

FMODB ID: JRMZ9

Calculation Name: 2WKC-C-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WKC

Chain ID: C

ChEMBL ID:

UniProt ID: Q6JM09

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-554826.422301
FMO2-HF: Nuclear repulsion	521304.495138
FMO2-HF: Total energy	-33521.927163
FMO2-MP2: Total energy	-33622.231612

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(C:0:GLY)

Summations of interaction energy for fragment #1(C:0:GLY)

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.
34.929	35.978	-0.014	-0.426	-0.609	-0.002

Interaction energy analysis for fragmet #1(C:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.915

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

Sort

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	C	2	ILE	0	0.001	0.009	3.830	3.781	4.830	-0.014	-0.426	-0.609	-0.002
4	C	3	ILE	0	0.009	0.011	7.070	0.601	0.601	0.000	0.000	0.000	0.000
5	C	4	THR	0	0.027	0.009	10.397	0.825	0.825	0.000	0.000	0.000	0.000
6	C	5	VAL	0	0.011	0.013	13.701	0.311	0.311	0.000	0.000	0.000	0.000
7	C	6	THR	0	0.017	0.015	17.057	0.279	0.279	0.000	0.000	0.000	0.000
8	C	7	ALA	0	-0.025	-0.009	20.702	0.184	0.184	0.000	0.000	0.000	0.000
9	C	8	GLN	0	0.030	0.021	23.496	0.328	0.328	0.000	0.000	0.000	0.000
10	C	9	ALA	0	0.021	0.028	26.515	-0.091	-0.091	0.000	0.000	0.000	0.000
11	C	10	ASN	0	0.024	-0.004	27.595	0.470	0.470	0.000	0.000	0.000	0.000
12	C	11	GLU	-1	-0.830	-0.934	29.676	-9.667	-9.667	0.000	0.000	0.000	0.000
13	C	12	LYS	1	0.896	0.958	29.902	10.146	10.146	0.000	0.000	0.000	0.000
14	C	13	ASN	0	-0.042	-0.024	24.832	0.003	0.003	0.000	0.000	0.000	0.000
15	C	14	THR	0	-0.008	0.002	25.319	-0.634	-0.634	0.000	0.000	0.000	0.000
16	C	15	ARG	1	0.924	0.972	23.048	12.833	12.833	0.000	0.000	0.000	0.000
17	C	16	THR	0	0.021	0.003	27.797	-0.260	-0.260	0.000	0.000	0.000	0.000
18	C	17	VAL	0	-0.051	-0.025	26.314	0.080	0.080	0.000	0.000	0.000	0.000
19	C	18	SER	0	0.050	0.017	29.480	-0.098	-0.098	0.000	0.000	0.000	0.000
20	C	19	THR	0	-0.104	-0.066	26.389	-0.376	-0.376	0.000	0.000	0.000	0.000
21	C	20	ALA	0	0.010	-0.008	28.800	0.275	0.275	0.000	0.000	0.000	0.000
22	C	21	LYS	1	0.909	0.949	29.877	10.151	10.151	0.000	0.000	0.000	0.000
23	C	22	GLY	0	0.090	0.065	30.560	-0.158	-0.158	0.000	0.000	0.000	0.000
24	C	23	ASP	-1	-0.859	-0.902	30.818	-9.531	-9.531	0.000	0.000	0.000	0.000
25	C	24	LYS	1	0.947	0.979	23.198	12.540	12.540	0.000	0.000	0.000	0.000
26	C	25	LYS	1	0.948	0.971	27.009	10.340	10.340	0.000	0.000	0.000	0.000
27	C	26	ILE	0	-0.046	-0.025	21.741	-0.526	-0.526	0.000	0.000	0.000	0.000
28	C	27	ILE	0	0.031	0.028	20.812	0.473	0.473	0.000	0.000	0.000	0.000
29	C	28	SER	0	-0.009	-0.006	20.847	-0.959	-0.959	0.000	0.000	0.000	0.000
30	C	29	VAL	0	0.019	-0.007	17.093	0.557	0.557	0.000	0.000	0.000	0.000
31	C	30	PRO	0	-0.023	0.003	17.966	-0.637	-0.637	0.000	0.000	0.000	0.000
32	C	31	LEU	0	-0.015	-0.025	12.856	-0.769	-0.769	0.000	0.000	0.000	0.000
33	C	32	PHE	0	0.010	0.000	13.717	-1.520	-1.520	0.000	0.000	0.000	0.000
34	C	33	GLU	-1	-0.911	-0.949	16.173	-15.053	-15.053	0.000	0.000	0.000	0.000
35	C	34	LYS	1	0.798	0.876	19.701	12.250	12.250	0.000	0.000	0.000	0.000
36	C	35	GLU	-1	-0.856	-0.923	22.684	-11.839	-11.839	0.000	0.000	0.000	0.000
37	C	36	LYS	1	0.951	0.953	26.166	11.556	11.556	0.000	0.000	0.000	0.000
38	C	37	GLY	0	0.037	0.019	28.854	0.238	0.238	0.000	0.000	0.000	0.000
39	C	38	SER	0	0.016	0.035	26.646	0.181	0.181	0.000	0.000	0.000	0.000
40	C	39	ASN	0	0.000	-0.006	28.229	0.156	0.156	0.000	0.000	0.000	0.000
41	C	40	VAL	0	0.013	0.020	22.921	-0.056	-0.056	0.000	0.000	0.000	0.000
42	C	41	LYS	1	0.948	0.971	22.328	11.892	11.892	0.000	0.000	0.000	0.000
43	C	42	VAL	0	0.022	0.018	18.380	-0.409	-0.409	0.000	0.000	0.000	0.000
44	C	43	ALA	0	0.007	0.020	15.656	0.574	0.574	0.000	0.000	0.000	0.000
45	C	44	TYR	0	0.007	-0.013	17.298	-0.370	-0.370	0.000	0.000	0.000	0.000
46	C	45	GLY	0	0.009	0.013	15.655	-0.183	-0.183	0.000	0.000	0.000	0.000
47	C	46	SER	0	-0.018	-0.015	16.551	1.079	1.079	0.000	0.000	0.000	0.000
48	C	47	ALA	0	0.021	0.004	17.065	-1.183	-1.183	0.000	0.000	0.000	0.000
49	C	48	PHE	0	-0.024	-0.016	18.638	0.770	0.770	0.000	0.000	0.000	0.000
50	C	49	LEU	0	0.015	0.004	20.682	-0.564	-0.564	0.000	0.000	0.000	0.000
51	C	50	PRO	0	-0.010	-0.008	21.923	0.339	0.339	0.000	0.000	0.000	0.000
52	C	51	ASP	-1	-0.875	-0.944	24.951	-10.821	-10.821	0.000	0.000	0.000	0.000
53	C	52	PHE	0	-0.056	-0.022	25.335	0.282	0.282	0.000	0.000	0.000	0.000
54	C	53	ILE	0	-0.027	0.012	24.515	0.122	0.122	0.000	0.000	0.000	0.000
55	C	54	GLN	0	0.006	-0.005	28.727	-0.036	-0.036	0.000	0.000	0.000	0.000
56	C	55	LEU	0	-0.025	-0.022	30.024	-0.349	-0.349	0.000	0.000	0.000	0.000
57	C	56	GLY	0	0.021	0.013	31.286	0.293	0.293	0.000	0.000	0.000	0.000
58	C	57	ASP	-1	-0.802	-0.889	28.380	-10.441	-10.441	0.000	0.000	0.000	0.000
59	C	58	THR	0	-0.032	-0.024	25.260	-0.294	-0.294	0.000	0.000	0.000	0.000
60	C	59	VAL	0	-0.001	-0.004	22.258	0.100	0.100	0.000	0.000	0.000	0.000
61	C	60	THR	0	0.016	0.002	17.494	-0.056	-0.056	0.000	0.000	0.000	0.000
62	C	61	VAL	0	-0.024	-0.007	15.365	0.188	0.188	0.000	0.000	0.000	0.000
63	C	62	SER	0	0.017	-0.008	12.795	-1.167	-1.167	0.000	0.000	0.000	0.000
64	C	63	GLY	0	0.049	0.015	10.077	0.971	0.971	0.000	0.000	0.000	0.000
65	C	64	ARG	1	0.943	0.981	5.699	31.848	31.848	0.000	0.000	0.000	0.000
66	C	65	VAL	0	0.008	0.012	7.893	3.367	3.367	0.000	0.000	0.000	0.000
67	C	66	GLN	0	-0.030	-0.019	8.246	-4.661	-4.661	0.000	0.000	0.000	0.000
68	C	67	ALA	0	0.018	0.013	10.534	1.816	1.816	0.000	0.000	0.000	0.000
69	C	68	LYS	1	0.922	0.954	13.133	15.734	15.734	0.000	0.000	0.000	0.000
70	C	69	GLU	-1	-0.847	-0.905	16.074	-14.887	-14.887	0.000	0.000	0.000	0.000
71	C	70	SER	0	-0.084	-0.058	19.523	-0.040	-0.040	0.000	0.000	0.000	0.000
72	C	71	GLY	0	0.028	0.029	22.793	0.390	0.390	0.000	0.000	0.000	0.000
73	C	72	GLU	-1	-0.872	-0.941	23.656	-12.058	-12.058	0.000	0.000	0.000	0.000
74	C	73	TYR	0	-0.076	-0.020	21.743	-0.126	-0.126	0.000	0.000	0.000	0.000
75	C	74	VAL	0	0.008	-0.003	16.576	-0.368	-0.368	0.000	0.000	0.000	0.000
76	C	75	ASN	0	-0.039	-0.031	18.348	0.045	0.045	0.000	0.000	0.000	0.000
77	C	76	TYR	0	0.026	0.013	13.084	-0.904	-0.904	0.000	0.000	0.000	0.000
78	C	77	ASN	0	-0.039	-0.025	14.023	1.764	1.764	0.000	0.000	0.000	0.000
79	C	78	PHE	0	0.053	0.016	12.504	-1.824	-1.824	0.000	0.000	0.000	0.000
80	C	79	VAL	0	-0.100	-0.051	10.302	1.333	1.333	0.000	0.000	0.000	0.000
81	C	80	PHE	0	-0.030	-0.022	11.498	-1.172	-1.172	0.000	0.000	0.000	0.000
82	C	81	PRO	0	-0.019	0.006	13.073	-0.789	-0.789	0.000	0.000	0.000	0.000
83	C	82	THR	0	0.035	0.022	14.042	1.354	1.354	0.000	0.000	0.000	0.000
84	C	83	VAL	0	-0.051	-0.039	16.030	-0.487	-0.487	0.000	0.000	0.000	0.000
85	C	84	GLU	-1	-0.925	-0.954	19.089	-14.504	-14.504	0.000	0.000	0.000	0.000
86	C	85	LYS	1	0.861	0.927	21.615	10.593	10.593	0.000	0.000	0.000	0.000
87	C	86	VAL	0	-0.003	-0.003	23.802	0.026	0.026	0.000	0.000	0.000	0.000
88	C	87	PHE	0	-0.029	-0.014	26.191	0.348	0.348	0.000	0.000	0.000	0.000
89	C	88	ILE	0	-0.032	-0.034	28.430	-0.216	-0.216	0.000	0.000	0.000	0.000
90	C	89	THR	-1	-0.932	-0.943	32.039	-8.774	-8.774	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:0:GLY)