FMO DATABASE

FMODB ID: 192GZ

Calculation Name: 1JMQ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JMQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q96G27

Base Structure: SolutionNMR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-217982.013416
FMO2-HF: Nuclear repulsion	198730.488251
FMO2-HF: Total energy	-19251.525165
FMO2-MP2: Total energy	-19306.020664

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:5:PHE)

Summations of interaction energy for fragment #1(A:5:PHE)

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.
-2.297	5.604	2.506	-3.057	-7.349	0

Interaction energy analysis for fragmet #1(A:5:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.875

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	7	ILE	0	-0.048	-0.005	2.873	7.895	12.772	1.588	-2.118	-4.347	0.007
4	A	8	PRO	0	0.017	0.014	2.865	-1.565	-0.106	0.403	-0.632	-1.230	-0.006
5	A	9	ASP	-1	-0.919	-0.974	5.219	-27.044	-26.940	-0.001	0.000	-0.102	0.000
23	A	27	ARG	1	0.959	0.973	2.924	33.795	35.256	0.516	-0.307	-1.670	-0.001
6	A	10	ASP	-1	-0.918	-0.953	7.425	-22.259	-22.259	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.025	0.016	9.529	1.696	1.696	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.000	0.013	9.571	-1.537	-1.537	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.027	-0.027	9.297	-1.696	-1.696	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.002	0.019	11.942	1.034	1.034	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.024	-0.001	15.101	0.223	0.223	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.020	0.007	17.963	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	17	TRP	0	0.057	0.022	12.986	-0.571	-0.571	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.828	-0.910	12.489	-15.743	-15.743	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.010	-0.007	6.560	-2.012	-2.012	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.040	-0.010	9.567	1.310	1.310	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.924	0.974	8.733	17.566	17.566	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.029	0.009	9.916	1.208	1.208	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.020	0.002	12.022	0.282	0.282	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.030	-0.019	11.165	0.338	0.338	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.009	-0.019	8.100	0.636	0.636	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.026	0.034	5.942	-1.851	-1.851	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.011	0.020	5.320	-1.728	-1.728	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.051	0.009	5.078	1.790	1.790	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.892	0.941	9.988	16.650	16.650	0.000	0.000	0.000	0.000
27	A	31	ASN	0	0.006	0.006	13.664	0.098	0.098	0.000	0.000	0.000	0.000
28	A	32	HIS	0	-0.048	-0.049	16.195	0.718	0.718	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.074	-0.039	18.908	0.572	0.572	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.883	-0.933	19.768	-12.657	-12.657	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.091	-0.030	20.175	0.221	0.221	0.000	0.000	0.000	0.000
32	A	36	THR	0	0.031	0.019	17.302	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.050	-0.022	13.316	-0.287	-0.287	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.007	0.000	10.709	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	39	TRP	0	0.001	-0.021	8.016	-0.683	-0.683	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.023	0.014	6.837	-3.137	-3.137	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.777	-0.913	5.897	-36.234	-36.234	0.000	0.000	0.000	0.000
38	A	42	PRO	0	0.004	-0.001	8.755	0.340	0.340	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.842	0.906	6.160	29.380	29.380	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.790	0.897	7.229	29.763	29.763	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.011	0.028	6.996	-0.974	-0.974	0.000	0.000	0.000	0.000
42	A	46	MET	0	0.049	0.021	9.137	1.551	1.551	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.010	0.013	12.917	-0.469	-0.469	0.000	0.000	0.000	0.000
44	A	48	SER	0	-0.069	-0.059	14.170	1.602	1.602	0.000	0.000	0.000	0.000
45	A	49	GLN	0	-0.038	-0.015	9.869	-0.446	-0.446	0.000	0.000	0.000	0.000
46	A	50	MET	-1	-0.928	-0.940	13.335	-19.841	-19.841	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PHE)