FMO DATABASE

FMODB ID: RMJN8

Calculation Name: 7DR0-E-Other547

Preferred Name:

Target Type:

Ligand 3-letter code: CLA | CL0 | BCR | LMG | LHG | PQN | SF4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7DR0

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-364999.577656
FMO2-HF: Nuclear repulsion	339963.976054
FMO2-HF: Total energy	-25035.601601
FMO2-MP2: Total energy	-25109.542412

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:MET)

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

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.
-76.654	-72.434	5.209	-3.289	-6.141	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.897

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	GLN	0	0.012	0.012	2.643	-10.733	-6.384	0.907	-2.309	-2.948	-0.021
4	A	4	ARG	1	0.970	0.987	5.017	25.464	25.520	-0.001	-0.004	-0.051	0.000
27	A	27	ILE	0	0.028	0.018	2.299	-0.566	-0.343	1.014	-0.245	-0.992	-0.002
55	A	55	LEU	0	0.020	-0.006	2.536	-1.079	-1.487	3.289	-0.731	-2.150	-0.002
5	A	5	GLY	0	-0.033	-0.015	8.263	0.117	0.117	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.049	0.014	7.287	2.303	2.303	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.866	0.942	10.047	23.015	23.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.029	0.018	8.373	-1.859	-1.859	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.915	0.957	10.907	21.474	21.474	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.026	0.004	11.682	-1.700	-1.700	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.003	-0.007	10.628	1.806	1.806	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.748	0.849	14.085	19.624	19.624	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.965	0.964	16.120	15.049	15.049	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.881	-0.924	19.585	-14.382	-14.382	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.024	-0.012	18.057	0.585	0.585	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.001	-0.001	20.290	0.314	0.314	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.028	-0.012	18.404	0.069	0.069	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.017	0.003	17.122	-1.245	-1.245	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.040	-0.033	16.813	1.229	1.229	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.838	-0.903	17.813	-13.992	-13.992	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.019	-0.026	14.898	-1.174	-1.174	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.031	0.019	14.614	1.332	1.332	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.035	-0.019	13.128	-0.996	-0.996	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.025	0.024	6.868	1.649	1.649	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.036	-0.012	10.336	0.261	0.261	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.062	-0.045	8.650	0.557	0.557	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.851	-0.902	6.359	-20.226	-20.226	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.063	-0.036	5.146	-3.420	-3.420	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.029	-0.028	7.208	1.566	1.566	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.001	-0.005	7.511	-1.633	-1.633	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.040	-0.003	8.951	0.969	0.969	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.959	0.969	8.916	15.099	15.099	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.030	-0.026	10.354	1.423	1.423	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.042	0.035	5.825	0.872	0.872	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.016	-0.001	5.880	-0.624	-0.624	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.028	0.022	8.177	2.079	2.079	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.018	-0.001	10.941	-0.665	-0.665	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.907	0.950	12.712	18.279	18.279	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.004	-0.008	15.818	-0.900	-0.900	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.925	-0.959	18.900	-13.603	-13.603	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.865	0.929	22.218	13.562	13.562	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.015	0.025	22.866	-0.535	-0.535	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.060	0.024	22.705	0.489	0.489	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.021	-0.009	25.336	0.200	0.200	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.036	-0.009	25.906	0.298	0.298	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.035	-0.016	27.318	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.016	0.016	22.066	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.072	0.023	20.512	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.057	-0.052	16.333	-0.759	-0.759	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.004	0.006	15.696	1.441	1.441	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.002	0.023	12.606	-1.579	-1.579	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.027	0.003	11.191	1.369	1.369	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.003	-0.005	8.951	-0.852	-0.852	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.891	-0.942	6.516	-31.972	-31.972	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.806	-0.878	8.905	-19.084	-19.084	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.029	-0.003	6.475	2.208	2.208	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.016	-0.007	6.561	-2.119	-2.119	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.797	-0.925	5.188	-56.042	-56.042	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.128	-0.058	7.202	2.483	2.483	0.000	0.000	0.000	0.000
62	A	62	GLU	-2	-1.828	-1.914	10.300	-51.814	-51.814	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:MET)