FMO DATABASE

FMODB ID: 67M2Z

Calculation Name: 6RC7-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6RC7

Chain ID: A

ChEMBL ID:

UniProt ID: P01446

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	-325920.461886
FMO2-HF: Nuclear repulsion	300281.246265
FMO2-HF: Total energy	-25639.215622
FMO2-MP2: Total energy	-25705.903607

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:LEU)

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

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.
87.834	99.572	12.743	-7.273	-17.206	-0.063

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.948

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	CYS	0	0.024	0.024	2.602	-1.884	-0.320	4.756	-1.665	-4.656	-0.008
13	A	13	THR	0	0.030	0.014	3.492	-4.706	-4.463	0.002	-0.089	-0.155	0.000
14	A	14	CYS	0	-0.077	-0.009	2.985	4.170	6.049	0.616	-0.734	-1.761	-0.001
15	A	15	PRO	0	0.043	0.010	4.665	-2.668	-2.544	-0.001	-0.016	-0.107	0.000
19	A	19	ASN	0	0.028	0.008	3.564	-7.330	-6.959	0.010	-0.118	-0.263	0.000
20	A	20	LEU	0	0.020	0.015	2.538	-16.414	-13.620	3.523	-2.516	-3.800	-0.026
21	A	22	TYR	0	-0.020	-0.008	3.623	3.732	3.833	0.011	0.061	-0.173	0.000
51	A	54	CYS	0	0.001	0.027	4.449	4.338	4.617	0.005	-0.042	-0.243	0.000
52	A	55	ASN	0	0.063	0.026	2.467	-4.659	-3.577	1.346	-0.978	-1.450	-0.004
53	A	56	THR	0	0.048	0.024	2.769	-4.813	-3.614	1.494	-0.296	-2.396	-0.009
54	A	57	ASP	-1	-0.896	-0.963	2.837	-42.183	-40.256	0.978	-0.872	-2.033	-0.015
55	A	58	ARG	1	0.858	0.922	4.028	31.945	32.120	0.003	-0.008	-0.169	0.000
4	A	4	ASN	0	0.051	0.017	5.413	2.166	2.166	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.920	0.964	9.080	20.885	20.885	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.003	-0.002	12.205	0.176	0.176	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.059	0.029	15.285	0.548	0.548	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.004	-0.012	13.762	-1.040	-1.040	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.041	0.028	14.302	0.454	0.454	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.008	0.021	13.586	-0.956	-0.956	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.030	0.001	8.250	-1.691	-1.691	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.857	0.911	8.203	28.255	28.255	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.080	0.041	6.663	-2.910	-2.910	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.037	0.033	8.466	2.018	2.018	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.869	0.937	6.461	27.140	27.140	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.878	0.924	7.426	23.511	23.511	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.005	0.008	10.764	0.235	0.235	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.037	0.017	13.261	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.032	0.014	17.301	0.178	0.178	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.010	-0.013	21.013	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.012	0.005	23.826	0.142	0.142	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.074	0.032	22.565	0.093	0.093	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.886	0.960	19.487	11.844	11.844	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.030	0.021	19.137	-0.448	-0.448	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.021	-0.014	18.150	-0.464	-0.464	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.067	-0.017	14.161	0.019	0.019	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.011	-0.001	16.303	0.343	0.343	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.922	0.950	14.496	18.043	18.043	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.879	0.934	10.387	20.427	20.427	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.010	0.005	8.736	1.264	1.264	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.077	-0.059	5.634	4.469	4.469	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.849	-0.918	6.372	-30.476	-30.476	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.060	0.045	8.531	-1.205	-1.205	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.001	-0.010	6.870	-1.057	-1.057	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.006	0.004	10.005	1.355	1.355	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.958	0.983	13.029	14.053	14.053	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.025	-0.021	16.465	0.355	0.355	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.023	-0.006	17.582	0.524	0.524	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.051	0.043	20.902	-0.309	-0.309	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.029	0.023	22.943	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.043	0.013	17.608	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.931	0.975	15.337	15.439	15.439	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.032	-0.001	12.802	-0.322	-0.322	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.012	-0.014	9.517	0.815	0.815	0.000	0.000	0.000	0.000
56	A	60	ASN	-1	-0.787	-0.887	6.643	-25.266	-25.266	0.000	0.000	0.000	0.000

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