FMO DATABASE

FMODB ID: Z98NN

Calculation Name: 1JB0-E-Xray549

Preferred Name:

Target Type:

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

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JB0

Chain ID: E

ChEMBL ID:

UniProt ID: P0A405

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-386068.215542
FMO2-HF: Nuclear repulsion	359884.45533
FMO2-HF: Total energy	-26183.760212
FMO2-MP2: Total energy	-26262.20599

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(E:1:VAL)

Summations of interaction energy for fragment #1(E:1:VAL)

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.
-135.314	-126.239	23.831	-15.812	-17.091	-0.161

Interaction energy analysis for fragmet #1(E:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.880

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	E	3	ARG	1	0.987	0.990	3.844	25.722	27.527	-0.025	-0.858	-0.921	0.002
5	E	5	SER	0	0.000	0.002	2.952	-6.471	-4.843	0.335	-0.958	-1.005	-0.007
6	E	6	LYS	1	0.955	0.983	4.822	29.254	29.314	-0.001	-0.004	-0.055	0.000
7	E	7	VAL	0	0.011	-0.007	2.790	-6.318	-5.493	0.282	-0.218	-0.889	-0.002
23	E	23	VAL	0	0.021	0.012	2.355	2.040	2.545	0.667	-0.253	-0.919	0.000
26	E	26	VAL	0	0.007	-0.002	2.732	-2.437	-1.954	0.172	-0.133	-0.522	-0.001
36	E	36	VAL	0	-0.007	0.004	3.091	-1.992	-1.357	0.125	-0.155	-0.604	-0.001
62	E	62	LEU	0	0.004	-0.017	2.459	-2.056	-1.365	0.718	-0.227	-1.182	-0.002
63	E	63	HIS	0	0.034	0.026	4.768	-3.964	-3.853	-0.001	-0.003	-0.107	0.000
65	E	65	VAL	0	-0.032	-0.010	2.737	0.315	0.908	0.211	-0.166	-0.638	-0.001
66	E	66	GLN	0	0.018	0.010	4.560	-1.016	-0.904	-0.001	-0.014	-0.097	0.000
67	E	67	GLU	-1	-0.820	-0.912	1.785	-144.838	-143.322	21.342	-12.772	-10.085	-0.149
68	E	68	VAL	0	-0.081	-0.048	3.943	4.382	4.493	0.007	-0.051	-0.067	0.000
4	E	4	GLY	0	0.002	0.003	6.920	-0.358	-0.358	0.000	0.000	0.000	0.000
8	E	8	LYS	1	0.929	0.987	5.683	24.768	24.768	0.000	0.000	0.000	0.000
9	E	9	ILE	0	-0.031	-0.012	7.668	-2.197	-2.197	0.000	0.000	0.000	0.000
10	E	10	LEU	0	-0.029	-0.022	8.294	1.787	1.787	0.000	0.000	0.000	0.000
11	E	11	ARG	1	0.792	0.884	11.067	20.420	20.420	0.000	0.000	0.000	0.000
12	E	12	PRO	0	0.019	0.000	12.978	0.204	0.204	0.000	0.000	0.000	0.000
13	E	13	GLU	-1	-0.869	-0.941	16.585	-15.602	-15.602	0.000	0.000	0.000	0.000
14	E	14	SER	0	-0.039	-0.019	13.287	0.391	0.391	0.000	0.000	0.000	0.000
15	E	15	TYR	0	0.003	-0.003	15.775	0.377	0.377	0.000	0.000	0.000	0.000
16	E	16	TRP	0	-0.021	-0.010	13.325	0.247	0.247	0.000	0.000	0.000	0.000
17	E	17	TYR	0	0.011	0.022	13.643	-1.506	-1.506	0.000	0.000	0.000	0.000
18	E	18	ASN	0	-0.031	-0.032	13.463	-0.018	-0.018	0.000	0.000	0.000	0.000
19	E	19	GLU	-1	-0.844	-0.895	13.698	-16.335	-16.335	0.000	0.000	0.000	0.000
20	E	20	VAL	0	-0.005	-0.016	9.085	-1.573	-1.573	0.000	0.000	0.000	0.000
21	E	21	GLY	0	0.035	0.023	9.017	2.043	2.043	0.000	0.000	0.000	0.000
22	E	22	THR	0	-0.069	-0.043	7.602	-1.975	-1.975	0.000	0.000	0.000	0.000
24	E	24	ALA	0	-0.009	0.002	5.825	0.100	0.100	0.000	0.000	0.000	0.000
25	E	25	SER	0	-0.073	-0.055	7.402	1.059	1.059	0.000	0.000	0.000	0.000
27	E	27	ASP	-1	-0.806	-0.885	5.976	-20.120	-20.120	0.000	0.000	0.000	0.000
28	E	28	GLN	0	-0.025	-0.029	6.682	-1.167	-1.167	0.000	0.000	0.000	0.000
29	E	29	THR	0	-0.040	-0.021	10.842	1.523	1.523	0.000	0.000	0.000	0.000
30	E	30	PRO	0	0.002	-0.010	13.614	-0.419	-0.419	0.000	0.000	0.000	0.000
31	E	31	GLY	0	0.006	0.008	14.819	0.897	0.897	0.000	0.000	0.000	0.000
32	E	32	VAL	0	-0.035	-0.014	11.505	0.713	0.713	0.000	0.000	0.000	0.000
33	E	33	LYS	1	0.942	0.964	12.018	14.655	14.655	0.000	0.000	0.000	0.000
34	E	34	TYR	0	-0.035	-0.013	9.463	-0.382	-0.382	0.000	0.000	0.000	0.000
35	E	35	PRO	0	0.036	0.025	7.125	0.486	0.486	0.000	0.000	0.000	0.000
37	E	37	ILE	0	0.027	0.026	5.700	2.221	2.221	0.000	0.000	0.000	0.000
38	E	38	VAL	0	-0.002	0.000	5.820	-2.346	-2.346	0.000	0.000	0.000	0.000
39	E	39	ARG	1	0.948	0.984	8.442	19.723	19.723	0.000	0.000	0.000	0.000
40	E	40	PHE	0	0.026	0.008	10.321	-1.749	-1.749	0.000	0.000	0.000	0.000
41	E	41	ASP	-1	-0.914	-0.953	13.432	-18.063	-18.063	0.000	0.000	0.000	0.000
42	E	42	LYS	1	0.814	0.894	16.548	16.014	16.014	0.000	0.000	0.000	0.000
43	E	43	VAL	0	0.015	0.003	17.557	-0.727	-0.727	0.000	0.000	0.000	0.000
44	E	44	ASN	0	0.034	0.035	17.557	0.602	0.602	0.000	0.000	0.000	0.000
45	E	45	TYR	0	0.019	-0.003	20.525	0.237	0.237	0.000	0.000	0.000	0.000
46	E	46	THR	0	-0.061	-0.036	21.145	0.451	0.451	0.000	0.000	0.000	0.000
47	E	47	GLY	0	0.031	0.002	23.702	-0.114	-0.114	0.000	0.000	0.000	0.000
48	E	48	TYR	0	-0.002	0.011	27.065	0.090	0.090	0.000	0.000	0.000	0.000
49	E	49	SER	0	0.018	0.001	30.765	-0.146	-0.146	0.000	0.000	0.000	0.000
50	E	50	GLY	0	0.027	0.007	32.897	0.170	0.170	0.000	0.000	0.000	0.000
51	E	51	SER	0	-0.060	-0.017	27.411	0.097	0.097	0.000	0.000	0.000	0.000
52	E	52	ALA	0	0.013	0.008	29.318	-0.156	-0.156	0.000	0.000	0.000	0.000
53	E	53	SER	0	-0.072	-0.036	25.614	-0.207	-0.207	0.000	0.000	0.000	0.000
54	E	54	GLY	0	0.075	0.035	23.227	0.171	0.171	0.000	0.000	0.000	0.000
55	E	55	VAL	0	-0.009	-0.012	17.599	-0.309	-0.309	0.000	0.000	0.000	0.000
56	E	56	ASN	0	0.034	0.021	16.733	-0.252	-0.252	0.000	0.000	0.000	0.000
57	E	57	THR	0	-0.073	-0.049	12.167	-0.931	-0.931	0.000	0.000	0.000	0.000
58	E	58	ASN	0	0.024	-0.008	11.621	2.096	2.096	0.000	0.000	0.000	0.000
59	E	59	ASN	0	0.008	0.022	9.794	-1.682	-1.682	0.000	0.000	0.000	0.000
60	E	60	PHE	0	0.016	0.006	6.751	1.660	1.660	0.000	0.000	0.000	0.000
61	E	61	ALA	0	0.019	0.006	7.147	-1.381	-1.381	0.000	0.000	0.000	0.000
64	E	64	GLU	-1	-0.765	-0.854	7.283	-20.007	-20.007	0.000	0.000	0.000	0.000
69	E	69	ALA	-1	-0.901	-0.925	7.365	-31.415	-31.415	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:VAL)