FMO DATABASE

FMODB ID: Z9MRN

Calculation Name: 2C52-B-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C52

Chain ID: B

ChEMBL ID:

UniProt ID: P45481

Base Structure: SolutionNMR

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	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-258293.546165
FMO2-HF: Nuclear repulsion	236641.059837
FMO2-HF: Total energy	-21652.486328
FMO2-MP2: Total energy	-21717.063893

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(B:303:PRO)

Summations of interaction energy for fragment #1(B:303: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.
-133.765	-130.434	0.015	-1.555	-1.79	-0.007

Interaction energy analysis for fragmet #1(B:303:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.893 / q_NPA : 0.930

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	B	305	THR	0	0.051	0.025	3.385	-2.903	-1.129	0.017	-0.936	-0.855	-0.003
19	B	321	SER	0	-0.038	-0.011	4.988	-4.262	-4.222	-0.001	-0.014	-0.024	0.000
20	B	322	PHE	0	0.021	0.002	3.842	-2.471	-2.219	-0.001	-0.032	-0.219	0.000
21	B	323	LEU	0	-0.048	-0.031	4.745	3.448	3.533	-0.001	-0.005	-0.079	0.000
23	B	325	GLY	0	-0.052	-0.016	4.634	2.888	2.941	-0.001	-0.004	-0.048	0.000
24	B	326	LYS	1	0.813	0.932	4.822	23.757	23.805	-0.001	-0.002	-0.045	0.000
25	B	327	ASP	-1	-0.848	-0.930	3.582	-65.945	-64.866	0.003	-0.562	-0.520	-0.004
4	B	306	VAL	0	-0.087	-0.051	6.237	5.874	5.874	0.000	0.000	0.000	0.000
5	B	307	GLU	-1	-0.910	-0.943	6.612	-25.130	-25.130	0.000	0.000	0.000	0.000
6	B	308	GLY	0	0.054	0.031	8.844	2.115	2.115	0.000	0.000	0.000	0.000
7	B	309	ARG	1	0.784	0.880	10.537	25.929	25.929	0.000	0.000	0.000	0.000
8	B	310	ASN	0	-0.011	-0.001	12.237	1.984	1.984	0.000	0.000	0.000	0.000
9	B	311	ASP	-1	-0.776	-0.905	13.708	-15.442	-15.442	0.000	0.000	0.000	0.000
10	B	312	GLU	-1	-0.931	-0.946	15.054	-16.700	-16.700	0.000	0.000	0.000	0.000
11	B	313	LYS	1	0.971	0.972	14.030	19.347	19.347	0.000	0.000	0.000	0.000
12	B	314	ALA	0	-0.020	-0.018	11.555	-1.447	-1.447	0.000	0.000	0.000	0.000
13	B	315	LEU	0	0.008	0.011	10.585	-3.001	-3.001	0.000	0.000	0.000	0.000
14	B	316	LEU	0	0.011	0.011	10.890	-1.933	-1.933	0.000	0.000	0.000	0.000
15	B	317	GLU	-1	-0.912	-0.962	10.204	-27.944	-27.944	0.000	0.000	0.000	0.000
16	B	318	GLN	0	-0.019	-0.003	5.544	-5.523	-5.523	0.000	0.000	0.000	0.000
17	B	319	LEU	0	-0.010	0.005	6.310	-5.998	-5.998	0.000	0.000	0.000	0.000
18	B	320	VAL	0	0.046	0.011	8.007	-1.929	-1.929	0.000	0.000	0.000	0.000
22	B	324	SER	0	0.000	0.000	7.513	3.516	3.516	0.000	0.000	0.000	0.000
26	B	328	GLU	-1	-0.907	-0.964	6.705	-24.504	-24.504	0.000	0.000	0.000	0.000
27	B	329	THR	0	-0.037	-0.017	9.871	3.742	3.742	0.000	0.000	0.000	0.000
28	B	330	GLU	-1	-0.960	-0.971	9.828	-21.994	-21.994	0.000	0.000	0.000	0.000
29	B	331	LEU	0	0.060	0.038	12.189	1.954	1.954	0.000	0.000	0.000	0.000
30	B	332	ALA	0	-0.030	-0.013	14.033	1.418	1.418	0.000	0.000	0.000	0.000
31	B	333	GLU	-1	-0.962	-1.004	15.839	-16.144	-16.144	0.000	0.000	0.000	0.000
32	B	334	LEU	0	-0.025	-0.008	17.110	0.450	0.450	0.000	0.000	0.000	0.000
33	B	335	ASP	-1	-0.834	-0.940	16.460	-16.857	-16.857	0.000	0.000	0.000	0.000
34	B	336	ARG	1	0.817	0.909	13.851	19.366	19.366	0.000	0.000	0.000	0.000
35	B	337	ALA	0	-0.045	-0.006	15.985	-0.364	-0.364	0.000	0.000	0.000	0.000
36	B	338	LEU	0	0.003	0.005	16.937	0.127	0.127	0.000	0.000	0.000	0.000
37	B	339	GLY	0	0.006	0.030	12.840	-1.220	-1.220	0.000	0.000	0.000	0.000
38	B	340	ILE	0	-0.048	-0.055	11.714	-0.998	-0.998	0.000	0.000	0.000	0.000
39	B	341	ASP	-1	-0.787	-0.907	14.246	-15.199	-15.199	0.000	0.000	0.000	0.000
40	B	342	LYS	1	0.867	0.930	12.994	22.549	22.549	0.000	0.000	0.000	0.000
41	B	343	LEU	0	-0.067	-0.033	13.024	-0.191	-0.191	0.000	0.000	0.000	0.000
42	B	344	VAL	0	-0.022	-0.002	17.087	0.683	0.683	0.000	0.000	0.000	0.000
43	B	345	GLN	0	0.000	-0.008	19.890	1.162	1.162	0.000	0.000	0.000	0.000
44	B	346	GLY	0	0.066	0.024	21.919	0.713	0.713	0.000	0.000	0.000	0.000
45	B	347	GLY	0	-0.042	-0.005	23.405	-0.124	-0.124	0.000	0.000	0.000	0.000
46	B	348	GLY	0	-0.031	-0.022	24.203	0.331	0.331	0.000	0.000	0.000	0.000
47	B	349	LEU	0	-0.065	-0.048	27.415	0.174	0.174	0.000	0.000	0.000	0.000
48	B	350	ASP	-1	-0.836	-0.916	27.982	-10.095	-10.095	0.000	0.000	0.000	0.000
49	B	351	VAL	0	-0.083	-0.035	22.738	-0.498	-0.498	0.000	0.000	0.000	0.000
50	B	352	LEU	0	0.013	0.001	22.139	-0.063	-0.063	0.000	0.000	0.000	0.000
51	B	353	SER	0	-0.002	0.005	26.382	0.503	0.503	0.000	0.000	0.000	0.000
52	B	354	LYS	1	0.872	0.928	23.564	12.160	12.160	0.000	0.000	0.000	0.000
53	B	355	LEU	0	0.025	0.008	22.624	-0.173	-0.173	0.000	0.000	0.000	0.000
54	B	356	VAL	0	0.035	0.030	23.712	-0.403	-0.403	0.000	0.000	0.000	0.000
55	B	357	PRO	0	0.062	0.058	21.335	0.122	0.122	0.000	0.000	0.000	0.000
56	B	358	ARG	1	0.900	0.950	22.360	10.991	10.991	0.000	0.000	0.000	0.000
57	B	359	GLY	0	-0.037	-0.011	25.172	0.236	0.236	0.000	0.000	0.000	0.000
58	B	360	SER	0	-0.050	-0.045	27.993	0.385	0.385	0.000	0.000	0.000	0.000
59	B	361	LEU	-1	-0.941	-0.942	25.908	-10.234	-10.234	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:303:PRO)