FMO DATABASE

FMODB ID: LQ8N9

Calculation Name: 2C52-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C52

Chain ID: A

ChEMBL ID:

UniProt ID: P45481

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	58
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-285867.366613
FMO2-HF: Nuclear repulsion	263292.632473
FMO2-HF: Total energy	-22574.73414
FMO2-MP2: Total energy	-22640.313151

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
102.28	104.471	-0.022	-0.898	-1.27	-0.003

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.886

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	4	ARG	1	1.019	1.011	3.718	46.612	48.624	-0.022	-0.861	-1.129	-0.003
4	A	5	SER	0	0.043	0.025	4.132	-6.631	-6.452	0.000	-0.037	-0.141	0.000
5	A	6	ILE	0	-0.024	-0.022	6.140	-2.392	-2.392	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.024	0.028	8.737	1.676	1.676	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.037	0.006	11.836	0.572	0.572	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.026	0.013	14.972	0.939	0.939	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.046	0.023	13.505	0.695	0.695	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.001	0.007	14.845	0.431	0.431	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.008	0.009	16.460	1.115	1.115	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.870	-0.939	18.200	-14.444	-14.444	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.046	-0.012	15.929	0.584	0.584	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.023	-0.002	19.197	0.730	0.730	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.934	0.960	21.975	12.437	12.437	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.000	-0.019	21.547	0.621	0.621	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.039	-0.018	21.527	0.388	0.388	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.923	0.981	25.276	11.570	11.570	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.040	-0.009	26.715	0.442	0.442	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.052	0.004	28.995	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.047	-0.033	27.755	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.027	0.006	28.775	0.106	0.106	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.050	0.038	28.902	-0.299	-0.299	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.103	0.037	27.530	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.031	0.019	24.650	-0.703	-0.703	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.036	0.020	23.770	-0.745	-0.745	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.034	0.011	22.578	-0.381	-0.381	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.010	0.010	21.673	-0.294	-0.294	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.005	-0.003	19.551	-0.828	-0.828	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.001	-0.006	17.979	-1.127	-1.127	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.036	-0.014	17.643	-0.353	-0.353	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.007	0.008	15.891	-1.194	-1.194	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.011	-0.011	13.742	-1.565	-1.565	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.915	0.970	12.810	15.518	15.518	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.008	-0.007	12.088	-1.653	-1.653	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.036	-0.037	9.780	-2.369	-2.369	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.080	0.046	6.432	1.239	1.239	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.022	-0.003	4.838	4.167	4.167	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.016	0.013	8.267	1.736	1.736	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.015	0.012	11.199	1.278	1.278	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.035	0.009	9.445	1.384	1.384	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.024	0.012	11.508	1.340	1.340	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.036	0.000	13.950	1.316	1.316	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.039	-0.015	14.210	1.114	1.114	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.887	0.938	14.298	17.465	17.465	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.002	0.004	17.068	0.891	0.891	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.930	0.957	19.789	13.616	13.616	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.033	0.010	18.801	0.784	0.784	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.016	0.022	21.181	0.399	0.399	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.891	0.957	22.694	10.570	10.570	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.004	-0.008	22.849	0.294	0.294	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.002	0.003	21.338	0.423	0.423	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.010	0.012	24.344	0.164	0.164	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.079	-0.044	27.091	0.272	0.272	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.044	-0.017	24.480	0.297	0.297	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.013	0.012	25.634	-0.508	-0.508	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.029	-0.001	24.034	0.287	0.287	0.000	0.000	0.000	0.000
58	A	59	MET	-1	-0.912	-0.932	18.515	-15.530	-15.530	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)