FMO DATABASE

FMODB ID: M8M2Z

Calculation Name: 2RM0-W-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2RM0

Chain ID: W

ChEMBL ID:

UniProt ID: Q05860

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	37
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-155673.08064
FMO2-HF: Nuclear repulsion	140586.639564
FMO2-HF: Total energy	-15086.441077
FMO2-MP2: Total energy	-15131.341267

3D Structure

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.
-20.064	-19.306	0	-0.31	-0.448	-0.001

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 : 0.868 / q_NPA : 0.921

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].	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	THR	0	0.003	0.007	3.812	-4.261	-3.503	-0.310	-0.448	-0.001
4	A	4	ALA	0	0.062	0.030	6.042	5.008	5.008	0.000	0.000	0.000
5	A	5	VAL	0	0.017	0.014	8.576	0.452	0.452	0.000	0.000	0.000
6	A	6	SER	0	0.005	-0.012	11.750	1.548	1.548	0.000	0.000	0.000
7	A	7	GLU	-1	-0.872	-0.934	11.983	-23.973	-23.973	0.000	0.000	0.000
8	A	8	TRP	0	0.043	0.024	15.069	1.043	1.043	0.000	0.000	0.000
9	A	9	THR	0	-0.014	-0.001	18.646	0.194	0.194	0.000	0.000	0.000
10	A	10	GLU	-1	-0.931	-0.965	21.577	-11.960	-11.960	0.000	0.000	0.000
11	A	11	TYR	0	-0.021	-0.015	25.020	0.306	0.306	0.000	0.000	0.000
12	A	12	LYS	1	0.953	0.978	27.895	10.436	10.436	0.000	0.000	0.000
13	A	13	THR	0	-0.010	-0.017	31.543	0.041	0.041	0.000	0.000	0.000
14	A	14	ALA	0	-0.003	-0.016	34.181	0.096	0.096	0.000	0.000	0.000
15	A	15	ASP	-1	-0.845	-0.911	35.939	-8.838	-8.838	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	0.002	36.194	0.107	0.107	0.000	0.000	0.000
17	A	17	LYS	1	0.862	0.946	31.371	9.073	9.073	0.000	0.000	0.000
18	A	18	THR	0	-0.021	-0.014	27.552	-0.044	-0.044	0.000	0.000	0.000
19	A	19	TYR	0	-0.018	-0.007	26.148	0.136	0.136	0.000	0.000	0.000
20	A	20	TYR	0	-0.001	-0.003	21.974	-0.119	-0.119	0.000	0.000	0.000
21	A	21	TYR	0	-0.021	0.004	21.853	0.217	0.217	0.000	0.000	0.000
22	A	22	ASN	0	-0.017	-0.007	17.716	-1.136	-1.136	0.000	0.000	0.000
23	A	23	ASN	0	-0.009	-0.028	15.260	1.413	1.413	0.000	0.000	0.000
24	A	24	ARG	1	0.819	0.922	9.567	28.572	28.572	0.000	0.000	0.000
25	A	25	THR	0	-0.049	-0.053	14.511	-1.475	-1.475	0.000	0.000	0.000
26	A	26	LEU	0	-0.051	0.002	17.294	0.748	0.748	0.000	0.000	0.000
27	A	27	GLU	-1	-0.841	-0.907	20.592	-12.978	-12.978	0.000	0.000	0.000
28	A	28	SER	0	-0.056	-0.045	22.461	0.100	0.100	0.000	0.000	0.000
29	A	29	THR	0	-0.013	-0.016	22.110	-0.163	-0.163	0.000	0.000	0.000
30	A	30	TRP	0	-0.003	0.005	25.130	0.124	0.124	0.000	0.000	0.000
31	A	31	GLU	-1	-0.865	-0.944	27.029	-11.135	-11.135	0.000	0.000	0.000
32	A	32	LYS	1	0.853	0.902	23.202	12.623	12.623	0.000	0.000	0.000
33	A	33	PRO	0	-0.014	0.006	19.185	0.093	0.093	0.000	0.000	0.000
34	A	34	GLN	0	-0.001	0.000	18.302	-0.666	-0.666	0.000	0.000	0.000
35	A	35	GLU	-1	-0.846	-0.925	13.528	-20.468	-20.468	0.000	0.000	0.000
36	A	36	LEU	0	-0.075	-0.015	16.600	-0.496	-0.496	0.000	0.000	0.000
37	A	37	LYS	0	0.010	0.019	15.725	5.318	5.318	0.000	0.000	0.000

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