FMO DATABASE

FMODB ID: QK3YY

Calculation Name: 2EMH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EMH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JVG2

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	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-160781.168543
FMO2-HF: Nuclear repulsion	143834.423915
FMO2-HF: Total energy	-16946.744628
FMO2-MP2: Total energy	-16994.936211

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:GLY)

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

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.
20.675	21.796	-0.015	-0.48	-0.626	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.926

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	SER	0	-0.001	-0.010	3.838	5.378	6.499	-0.015	-0.480	-0.626	-0.002
4	A	4	GLY	0	0.047	0.043	6.971	0.185	0.185	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.024	-0.030	10.624	1.311	1.311	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.008	-0.006	13.635	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.028	0.035	14.905	0.725	0.725	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.014	-0.023	15.844	-0.481	-0.481	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.034	0.014	17.410	0.777	0.777	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.943	-0.951	19.168	-14.991	-14.991	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.871	0.918	18.415	15.574	15.574	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.016	0.028	23.779	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.003	0.000	26.272	0.360	0.360	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.037	0.003	21.782	-0.571	-0.571	0.000	0.000	0.000	0.000
15	A	15	CYS	-1	-0.808	-0.790	22.996	-12.095	-12.095	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.002	-0.003	23.717	-0.414	-0.414	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.007	-0.007	25.398	0.262	0.262	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.106	-0.120	20.895	-0.348	-0.348	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.065	0.048	19.742	-0.663	-0.663	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.861	0.928	18.376	14.588	14.588	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.023	0.017	19.350	0.771	0.771	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.042	-0.036	21.183	-0.247	-0.247	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.019	-0.005	23.937	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.811	-0.908	25.848	-9.598	-9.598	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.961	0.987	28.555	9.302	9.302	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.041	0.008	30.954	0.053	0.053	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.043	-0.025	26.546	0.107	0.107	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.005	0.030	25.832	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.021	0.012	27.801	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.919	0.948	26.488	11.524	11.524	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.023	0.005	22.838	-0.583	-0.583	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.022	-0.010	26.972	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.926	0.964	29.191	9.501	9.501	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.005	0.005	23.772	0.164	0.164	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.017	-0.042	24.093	0.169	0.169	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.043	-0.015	28.986	0.276	0.276	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.016	-0.005	31.183	0.375	0.375	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.923	-0.944	28.718	-10.675	-10.675	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.890	0.939	30.224	9.641	9.641	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.017	-0.002	33.203	0.148	0.148	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.007	-0.009	36.761	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.023	0.001	39.611	0.142	0.142	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.007	-0.008	38.891	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.064	-0.027	33.915	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.053	-0.031	36.058	0.246	0.246	0.000	0.000	0.000	0.000
46	A	46	GLY	-1	-0.848	-0.897	32.435	-9.573	-9.573	0.000	0.000	0.000	0.000

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