FMO DATABASE

FMODB ID: 65JLZ

Calculation Name: 2C5R-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C5R

Chain ID: A

ChEMBL ID:

UniProt ID: P16517

Base Structure: X-ray

Registration Date: 2025-10-11

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-354253.858058
FMO2-HF: Nuclear repulsion	328255.152281
FMO2-HF: Total energy	-25998.705777
FMO2-MP2: Total energy	-26075.252579

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:66:ASN)

Summations of interaction energy for fragment #1(A:66:ASN)

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.
-102.188	-100.449	-0.026	-0.686	-1.028	-0.004

Interaction energy analysis for fragmet #1(A:66:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.882

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	68	SER	0	0.017	0.004	3.816	6.876	8.615	-0.026	-0.686	-1.028	-0.004
4	A	69	ALA	0	0.018	0.004	6.964	-0.947	-0.947	0.000	0.000	0.000	0.000
5	A	70	CYS	0	-0.013	-0.001	8.515	-0.151	-0.151	0.000	0.000	0.000	0.000
6	A	71	GLU	-1	-0.828	-0.925	7.125	-38.152	-38.152	0.000	0.000	0.000	0.000
7	A	72	VAL	0	-0.024	-0.016	5.676	0.059	0.059	0.000	0.000	0.000	0.000
8	A	73	ALA	0	0.030	0.028	8.366	1.505	1.505	0.000	0.000	0.000	0.000
9	A	74	VAL	0	-0.018	-0.006	11.960	1.676	1.676	0.000	0.000	0.000	0.000
10	A	75	LEU	0	-0.048	-0.032	7.439	0.964	0.964	0.000	0.000	0.000	0.000
11	A	76	ASP	-1	-0.847	-0.930	10.218	-25.648	-25.648	0.000	0.000	0.000	0.000
12	A	77	LEU	0	-0.014	0.000	12.772	1.709	1.709	0.000	0.000	0.000	0.000
13	A	78	TYR	0	-0.065	-0.074	13.789	1.219	1.219	0.000	0.000	0.000	0.000
14	A	79	GLU	-1	-0.951	-0.961	12.999	-21.791	-21.791	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.029	-0.022	15.429	0.578	0.578	0.000	0.000	0.000	0.000
16	A	81	SER	0	-0.052	-0.017	18.365	1.278	1.278	0.000	0.000	0.000	0.000
17	A	82	ASN	0	-0.091	-0.048	18.531	0.430	0.430	0.000	0.000	0.000	0.000
18	A	83	ILE	0	-0.053	-0.022	17.210	0.474	0.474	0.000	0.000	0.000	0.000
19	A	84	ARG	1	0.962	0.974	15.078	17.256	17.256	0.000	0.000	0.000	0.000
20	A	85	ILE	0	0.016	0.011	11.886	1.219	1.219	0.000	0.000	0.000	0.000
21	A	86	PRO	0	-0.026	-0.016	12.921	-0.962	-0.962	0.000	0.000	0.000	0.000
22	A	87	SER	0	0.058	0.022	10.520	-0.528	-0.528	0.000	0.000	0.000	0.000
23	A	88	ASP	-1	-0.881	-0.932	10.690	-22.088	-22.088	0.000	0.000	0.000	0.000
24	A	89	ILE	0	-0.014	-0.007	12.634	-0.168	-0.168	0.000	0.000	0.000	0.000
25	A	90	ILE	0	-0.027	-0.014	6.078	-0.853	-0.853	0.000	0.000	0.000	0.000
26	A	91	GLU	-1	-0.916	-0.970	8.544	-35.890	-35.890	0.000	0.000	0.000	0.000
27	A	92	ASP	-1	-0.941	-0.965	9.983	-20.511	-20.511	0.000	0.000	0.000	0.000
28	A	93	LEU	0	-0.029	-0.012	8.838	1.097	1.097	0.000	0.000	0.000	0.000
29	A	94	VAL	0	0.004	-0.009	5.305	-0.438	-0.438	0.000	0.000	0.000	0.000
30	A	95	ASN	0	-0.081	-0.034	8.605	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	96	GLN	0	-0.070	-0.037	11.731	3.372	3.372	0.000	0.000	0.000	0.000
32	A	97	ARG	1	0.878	0.946	8.778	31.424	31.424	0.000	0.000	0.000	0.000
33	A	98	LEU	0	0.027	0.025	12.291	1.464	1.464	0.000	0.000	0.000	0.000
34	A	99	GLN	0	-0.003	-0.001	13.130	-1.233	-1.233	0.000	0.000	0.000	0.000
35	A	100	SER	0	-0.048	-0.051	14.882	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	101	GLU	-1	-0.871	-0.953	14.268	-19.045	-19.045	0.000	0.000	0.000	0.000
37	A	102	GLN	0	0.022	0.011	16.004	-0.478	-0.478	0.000	0.000	0.000	0.000
38	A	103	GLU	-1	-0.867	-0.899	17.096	-16.490	-16.490	0.000	0.000	0.000	0.000
39	A	104	VAL	0	0.042	0.019	11.866	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	105	LEU	0	0.019	0.018	14.708	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	106	ASN	0	-0.009	-0.014	17.038	0.570	0.570	0.000	0.000	0.000	0.000
42	A	107	TYR	0	0.018	0.022	14.060	0.462	0.462	0.000	0.000	0.000	0.000
43	A	108	ILE	0	0.042	0.018	11.866	0.262	0.262	0.000	0.000	0.000	0.000
44	A	109	GLU	-1	-0.769	-0.832	15.963	-14.741	-14.741	0.000	0.000	0.000	0.000
45	A	110	THR	0	-0.047	-0.027	19.636	1.002	1.002	0.000	0.000	0.000	0.000
46	A	111	GLN	0	0.041	0.019	16.066	1.173	1.173	0.000	0.000	0.000	0.000
47	A	112	ARG	1	0.821	0.882	16.922	15.875	15.875	0.000	0.000	0.000	0.000
48	A	113	THR	0	-0.082	-0.040	19.561	0.924	0.924	0.000	0.000	0.000	0.000
49	A	114	TYR	0	0.021	0.013	20.534	0.776	0.776	0.000	0.000	0.000	0.000
50	A	115	TRP	0	0.076	0.018	17.112	1.075	1.075	0.000	0.000	0.000	0.000
51	A	116	LYS	1	0.902	0.975	21.412	12.304	12.304	0.000	0.000	0.000	0.000
52	A	117	LEU	0	-0.004	-0.014	24.253	0.492	0.492	0.000	0.000	0.000	0.000
53	A	118	GLU	-1	-0.844	-0.894	23.037	-11.827	-11.827	0.000	0.000	0.000	0.000
54	A	119	ASN	0	-0.053	-0.042	21.689	0.478	0.478	0.000	0.000	0.000	0.000
55	A	120	GLN	0	-0.040	-0.002	25.859	0.147	0.147	0.000	0.000	0.000	0.000
56	A	121	LYS	1	0.800	0.889	26.993	12.106	12.106	0.000	0.000	0.000	0.000
57	A	122	LYS	1	0.944	0.969	30.716	8.195	8.195	0.000	0.000	0.000	0.000
58	A	123	LEU	0	0.029	0.018	32.015	0.165	0.165	0.000	0.000	0.000	0.000
59	A	124	TYR	0	-0.007	-0.009	33.999	0.233	0.233	0.000	0.000	0.000	0.000
60	A	125	ARG	1	0.932	0.963	34.532	8.758	8.758	0.000	0.000	0.000	0.000
61	A	126	GLY	0	0.017	0.008	39.208	0.198	0.198	0.000	0.000	0.000	0.000
62	A	127	SER	0	-0.081	-0.047	40.435	0.042	0.042	0.000	0.000	0.000	0.000
63	A	128	LEU	-1	-0.898	-0.926	40.058	-7.654	-7.654	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ASN)