FMO DATABASE

FMODB ID: QK2NY

Calculation Name: 1WFH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WFH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SJM6

Base Structure: SolutionNMR

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-268477.934677
FMO2-HF: Nuclear repulsion	243408.553843
FMO2-HF: Total energy	-25069.380834
FMO2-MP2: Total energy	-25136.623173

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
51.489	52.096	-0.004	-0.155	-0.447	0

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.925

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].
3	A	3	SER	0	-0.016	-0.016	3.837	4.304	4.911	-0.004	-0.155	-0.447
4	A	4	GLY	0	0.029	0.016	6.408	0.642	0.642	0.000	0.000	0.000
5	A	5	SER	0	-0.006	-0.002	9.809	1.761	1.761	0.000	0.000	0.000
6	A	6	SER	0	0.003	0.008	10.883	-1.303	-1.303	0.000	0.000	0.000
7	A	7	GLY	0	0.021	0.008	12.726	1.044	1.044	0.000	0.000	0.000
8	A	8	GLN	0	0.012	0.013	16.445	-0.215	-0.215	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.015	19.078	0.193	0.193	0.000	0.000	0.000
10	A	10	SER	0	-0.034	-0.021	21.212	0.589	0.589	0.000	0.000	0.000
11	A	11	PRO	0	0.024	0.021	24.161	0.080	0.080	0.000	0.000	0.000
12	A	12	PRO	0	-0.008	-0.016	25.829	0.389	0.389	0.000	0.000	0.000
13	A	13	GLN	0	0.052	0.029	28.681	0.464	0.464	0.000	0.000	0.000
14	A	14	ARG	1	0.972	0.972	31.824	8.845	8.845	0.000	0.000	0.000
15	A	15	PRO	0	0.002	0.027	31.310	0.254	0.254	0.000	0.000	0.000
16	A	16	ASN	0	0.030	0.019	34.257	0.283	0.283	0.000	0.000	0.000
17	A	17	ARG	1	0.930	0.944	32.051	9.677	9.677	0.000	0.000	0.000
18	A	18	CYS	-1	-0.818	-0.745	38.452	-7.287	-7.287	0.000	0.000	0.000
19	A	19	THR	0	-0.005	-0.013	41.644	-0.195	-0.195	0.000	0.000	0.000
20	A	20	VAL	0	0.063	0.026	43.133	0.080	0.080	0.000	0.000	0.000
21	A	21	CYS	0	-0.058	-0.084	43.090	-0.019	-0.019	0.000	0.000	0.000
22	A	22	ARG	1	0.936	0.966	37.630	8.161	8.161	0.000	0.000	0.000
23	A	23	LYS	1	0.956	0.956	37.939	7.571	7.571	0.000	0.000	0.000
24	A	24	ARG	1	0.879	0.939	32.671	9.421	9.421	0.000	0.000	0.000
25	A	25	VAL	0	-0.032	0.001	37.516	0.034	0.034	0.000	0.000	0.000
26	A	26	GLY	0	0.073	0.012	39.271	-0.183	-0.183	0.000	0.000	0.000
27	A	27	LEU	0	0.005	0.011	39.116	0.154	0.154	0.000	0.000	0.000
28	A	28	THR	0	0.035	0.022	42.529	0.183	0.183	0.000	0.000	0.000
29	A	29	GLY	0	-0.075	-0.027	43.649	0.082	0.082	0.000	0.000	0.000
30	A	30	PHE	0	0.062	0.020	44.576	0.121	0.121	0.000	0.000	0.000
31	A	31	MET	0	-0.014	-0.011	42.645	-0.098	-0.098	0.000	0.000	0.000
32	A	32	CYS	-1	-0.829	-0.797	46.818	-6.237	-6.237	0.000	0.000	0.000
33	A	33	ARG	1	0.949	0.965	48.953	5.727	5.727	0.000	0.000	0.000
34	A	34	CYS	0	-0.058	-0.078	49.386	-0.038	-0.038	0.000	0.000	0.000
35	A	35	GLY	0	0.048	0.045	46.398	-0.067	-0.067	0.000	0.000	0.000
36	A	36	THR	0	-0.001	-0.014	43.860	-0.180	-0.180	0.000	0.000	0.000
37	A	37	THR	0	-0.010	-0.016	41.433	0.170	0.170	0.000	0.000	0.000
38	A	38	PHE	0	0.076	0.015	43.550	-0.131	-0.131	0.000	0.000	0.000
39	A	39	CYS	0	-0.066	-0.077	44.396	0.008	0.008	0.000	0.000	0.000
40	A	40	GLY	0	0.060	0.022	45.918	0.124	0.124	0.000	0.000	0.000
41	A	41	SER	0	0.014	0.009	48.640	0.113	0.113	0.000	0.000	0.000
42	A	42	HIS	1	0.911	0.905	46.251	6.792	6.792	0.000	0.000	0.000
43	A	43	ARG	1	0.904	0.990	49.663	6.076	6.076	0.000	0.000	0.000
44	A	44	TYR	0	0.044	0.023	50.570	0.029	0.029	0.000	0.000	0.000
45	A	45	PRO	0	0.037	0.010	52.981	-0.093	-0.093	0.000	0.000	0.000
46	A	46	GLU	-1	-0.882	-0.935	54.080	-5.651	-5.651	0.000	0.000	0.000
47	A	47	VAL	0	-0.023	-0.010	50.946	-0.063	-0.063	0.000	0.000	0.000
48	A	48	HIS	1	0.791	0.851	48.828	6.396	6.396	0.000	0.000	0.000
49	A	49	GLY	0	0.026	0.028	50.553	-0.085	-0.085	0.000	0.000	0.000
50	A	50	CYS	0	-0.083	-0.063	51.866	-0.060	-0.060	0.000	0.000	0.000
51	A	51	THR	0	0.044	0.037	50.880	0.088	0.088	0.000	0.000	0.000
52	A	52	PHE	0	0.005	-0.009	51.921	-0.073	-0.073	0.000	0.000	0.000
53	A	53	ASP	-1	-0.844	-0.910	50.594	-6.182	-6.182	0.000	0.000	0.000
54	A	54	PHE	0	-0.005	-0.015	52.993	-0.013	-0.013	0.000	0.000	0.000
55	A	55	LYS	1	0.867	0.929	55.762	5.549	5.549	0.000	0.000	0.000
56	A	56	SER	0	0.008	0.013	52.292	0.059	0.059	0.000	0.000	0.000
57	A	57	ALA	0	0.003	-0.002	50.496	-0.152	-0.152	0.000	0.000	0.000
58	A	58	GLY	0	0.013	0.012	51.709	0.133	0.133	0.000	0.000	0.000
59	A	59	SER	0	-0.033	-0.017	49.175	-0.028	-0.028	0.000	0.000	0.000
60	A	60	GLY	0	0.009	0.013	49.923	-0.065	-0.065	0.000	0.000	0.000
61	A	61	PRO	0	-0.017	-0.005	49.978	0.118	0.118	0.000	0.000	0.000
62	A	62	SER	0	-0.005	-0.010	52.526	-0.048	-0.048	0.000	0.000	0.000
63	A	63	SER	0	-0.065	-0.058	54.001	0.004	0.004	0.000	0.000	0.000
64	A	64	GLY	-1	-0.906	-0.916	55.892	-5.763	-5.763	0.000	0.000	0.000

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