FMO DATABASE

FMODB ID: RL528

Calculation Name: 1RMR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RMR

Chain ID: A

ChEMBL ID:

UniProt ID: P83658

Base Structure: X-ray

Registration Date: 2025-10-05

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	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-319361.79462
FMO2-HF: Nuclear repulsion	291931.948579
FMO2-HF: Total energy	-27429.846042
FMO2-MP2: Total energy	-27500.836484

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:ASN)

Summations of interaction energy for fragment #1(A:1: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.
-44.05	-42.427	-0.027	-0.779	-0.817	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.903

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

Sort

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	VAL	0	0.064	0.038	3.846	-1.726	-0.103	-0.027	-0.779	-0.817	-0.003
4	A	4	HIS	0	0.055	0.025	6.026	-3.170	-3.170	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.007	-0.001	7.716	1.705	1.705	0.000	0.000	0.000	0.000
6	A	6	CYS	0	0.020	0.026	10.307	1.143	1.143	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.077	-0.027	11.140	1.788	1.788	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.790	-0.896	13.043	-18.966	-18.966	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.064	-0.049	11.829	-0.112	-0.112	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.059	-0.033	13.867	0.082	0.082	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.019	0.003	17.280	0.888	0.888	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.122	-0.058	14.499	-0.577	-0.577	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.875	-0.930	15.916	-14.455	-14.455	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.021	-0.031	16.239	-1.235	-1.235	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.915	0.969	13.667	21.207	21.207	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.883	-0.949	18.023	-12.065	-12.065	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.027	0.003	21.533	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.909	-0.944	17.503	-15.576	-15.576	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.004	-0.003	20.115	0.239	0.239	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.096	-0.029	17.206	0.231	0.231	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.011	0.012	11.940	-0.737	-0.737	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.029	-0.035	12.482	-1.215	-1.215	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.040	0.019	14.638	0.600	0.600	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.044	-0.033	17.250	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.015	0.014	19.628	0.452	0.452	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.922	-0.968	16.925	-15.268	-15.268	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.057	-0.030	15.723	-0.407	-0.407	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.028	0.013	17.030	0.791	0.791	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.017	-0.009	20.390	-0.490	-0.490	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.017	-0.006	21.287	0.459	0.459	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.025	0.002	24.064	0.291	0.291	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.027	0.028	27.877	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.016	-0.008	30.241	0.289	0.289	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.040	-0.033	25.433	0.183	0.183	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.068	-0.033	27.789	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	38	CYS	0	-0.004	-0.002	22.148	0.226	0.226	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.949	0.973	24.088	10.994	10.994	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.953	0.974	26.611	10.054	10.054	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.030	0.027	29.844	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.897	0.925	29.660	9.792	9.792	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.018	0.006	34.274	0.076	0.076	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.833	-0.909	36.948	-8.257	-8.257	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.010	0.017	37.004	0.171	0.171	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.053	-0.020	35.837	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.088	-0.051	31.140	-0.161	-0.161	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.816	-0.891	27.973	-10.272	-10.272	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.014	-0.020	28.641	-0.144	-0.144	0.000	0.000	0.000	0.000
48	A	51	THR	0	0.050	-0.007	26.966	0.436	0.436	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.013	0.008	27.266	0.400	0.400	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.030	-0.017	26.906	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.033	-0.010	23.967	0.008	0.008	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.044	0.026	18.941	0.146	0.146	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.868	-0.921	20.363	-13.166	-13.166	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.015	0.013	24.463	0.158	0.158	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.830	0.909	27.729	9.607	9.607	0.000	0.000	0.000	0.000
56	A	60	ASN	0	0.021	-0.015	30.201	0.353	0.353	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.864	0.913	30.111	9.888	9.888	0.000	0.000	0.000	0.000
58	A	62	TYR	0	0.004	0.012	36.134	0.175	0.175	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.078	-0.024	33.400	0.359	0.359	0.000	0.000	0.000	0.000
60	A	64	VAL	-1	-0.829	-0.888	37.061	-8.689	-8.689	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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