FMO DATABASE

FMODB ID: 7YK7K

Calculation Name: 1C5A-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1C5A

Chain ID: A

ChEMBL ID:

UniProt ID: P01032

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-393179.482781
FMO2-HF: Nuclear repulsion	364928.969112
FMO2-HF: Total energy	-28250.513669
FMO2-MP2: Total energy	-28326.774714

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
31.117	32.507	10.326	-5.04	-6.678	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.914

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	3	GLN	0	0.125	0.053	1.871	-29.551	-30.141	8.556	-4.172	-3.794	-0.050
4	A	4	LYS	1	0.825	0.911	2.850	45.190	46.090	0.148	-0.291	-0.758	-0.002
5	A	5	LYS	1	0.884	0.919	2.434	47.868	48.845	1.623	-0.551	-2.049	-0.002
52	A	53	ASP	-1	-0.791	-0.898	4.400	-43.126	-43.023	-0.001	-0.026	-0.077	0.000
6	A	6	ILE	0	0.000	0.005	5.591	5.921	5.921	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.859	-0.898	7.939	-28.911	-28.911	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.864	-0.947	6.077	-35.041	-35.041	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.839	-0.885	9.854	-19.327	-19.327	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.028	-0.027	11.922	2.151	2.151	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.061	0.046	13.022	1.295	1.295	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.789	0.878	12.521	23.695	23.695	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.056	-0.022	16.859	1.247	1.247	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.978	0.993	19.295	13.640	13.640	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.005	0.009	17.526	0.476	0.476	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.014	-0.001	18.332	-0.745	-0.745	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.046	0.005	19.662	-0.318	-0.318	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.008	0.003	14.855	-0.211	-0.211	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.918	0.981	14.544	14.897	14.897	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.814	0.910	15.606	13.754	13.754	0.000	0.000	0.000	0.000
21	A	21	CYS	0	0.021	0.031	12.208	-0.781	-0.781	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.024	7.715	-2.248	-2.248	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.004	-0.014	13.741	0.308	0.308	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.821	-0.899	16.868	-14.336	-14.336	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.011	0.001	14.511	0.432	0.432	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.011	-0.020	14.941	-0.490	-0.490	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.043	0.002	16.169	0.473	0.473	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.805	0.886	16.715	17.076	17.076	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.001	-0.006	19.465	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.824	-0.893	20.425	-14.554	-14.554	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.849	-0.933	21.005	-13.805	-13.805	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.817	-0.874	21.306	-12.830	-12.830	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.015	0.010	18.856	-1.087	-1.087	0.000	0.000	0.000	0.000
34	A	34	CYS	0	0.056	0.044	10.927	0.820	0.820	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.751	-0.869	12.657	-21.257	-21.257	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.807	-0.870	16.336	-11.872	-11.872	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.785	0.878	19.588	12.784	12.784	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.023	-0.001	15.591	0.406	0.406	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.006	0.008	17.579	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.745	0.840	19.600	12.593	12.593	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.026	-0.006	18.573	0.548	0.548	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.938	0.961	18.353	11.047	11.047	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.002	-0.006	19.482	0.203	0.203	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.081	0.033	18.082	0.356	0.356	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.001	-0.012	14.431	-0.820	-0.820	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.836	0.903	11.491	20.864	20.864	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.064	0.030	13.225	-0.740	-0.740	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.913	0.956	8.296	22.407	22.407	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.027	0.017	8.864	-1.994	-1.994	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.033	0.018	10.663	-1.096	-1.096	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.833	0.920	8.600	23.312	23.312	0.000	0.000	0.000	0.000
53	A	56	TYR	0	-0.064	-0.058	7.441	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.028	-0.021	6.383	-0.639	-0.639	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.024	0.015	10.420	1.235	1.235	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.014	-0.005	13.677	2.359	2.359	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.000	-0.009	9.945	2.411	2.411	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.013	0.005	13.198	0.294	0.294	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.825	0.898	15.407	16.002	16.002	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.063	-0.028	16.435	0.837	0.837	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.986	-0.969	17.612	-16.017	-16.017	0.000	0.000	0.000	0.000
62	A	65	GLN	-1	-0.928	-0.952	19.224	-13.646	-13.646	0.000	0.000	0.000	0.000

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