FMO DATABASE

FMODB ID: LV799

Calculation Name: 2CJJ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CJJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q58FS3

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-357395.911884
FMO2-HF: Nuclear repulsion	332384.852328
FMO2-HF: Total energy	-25011.059557
FMO2-MP2: Total energy	-25086.268484

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:8:GLY)

Summations of interaction energy for fragment #1(A:8: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.
-58.309	-56.732	-0.006	-0.652	-0.917	-0.002

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.924

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	10	PRO	0	0.041	0.022	3.833	5.140	6.434	-0.003	-0.500	-0.790	-0.002
4	A	11	TRP	0	0.045	0.019	5.009	-3.461	-3.473	-0.001	-0.011	0.024	0.000
8	A	15	GLU	-1	-0.702	-0.783	5.033	-51.914	-51.960	-0.001	-0.002	0.050	0.000
37	A	44	ARG	0	-0.136	-0.085	3.739	-5.321	-4.980	-0.001	-0.139	-0.201	0.000
5	A	12	SER	0	-0.037	-0.049	7.029	6.353	6.353	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.042	0.000	8.465	1.560	1.560	0.000	0.000	0.000	0.000
7	A	14	LYS	1	0.932	0.960	9.680	30.205	30.205	0.000	0.000	0.000	0.000
9	A	16	ASN	0	0.025	0.022	9.840	0.850	0.850	0.000	0.000	0.000	0.000
10	A	17	LYS	1	0.949	0.964	12.517	19.401	19.401	0.000	0.000	0.000	0.000
11	A	18	ALA	0	-0.051	-0.017	12.261	1.463	1.463	0.000	0.000	0.000	0.000
12	A	19	PHE	0	0.062	0.025	12.564	0.840	0.840	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.845	-0.933	14.413	-16.994	-16.994	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.916	0.959	16.065	18.809	18.809	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.014	0.012	16.146	0.840	0.840	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.039	-0.013	17.640	0.601	0.601	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.014	-0.005	19.967	0.729	0.729	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.062	-0.025	20.826	0.557	0.557	0.000	0.000	0.000	0.000
19	A	26	TYR	0	0.000	0.003	18.437	0.652	0.652	0.000	0.000	0.000	0.000
20	A	27	ASP	-1	-0.758	-0.848	21.974	-12.342	-12.342	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.828	0.881	24.068	11.109	11.109	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.861	-0.921	25.717	-10.816	-10.816	0.000	0.000	0.000	0.000
23	A	30	THR	0	-0.061	-0.034	23.149	0.068	0.068	0.000	0.000	0.000	0.000
24	A	31	PRO	0	0.012	0.010	24.436	-0.448	-0.448	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.871	-0.952	21.360	-13.931	-13.931	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.808	0.915	19.823	13.758	13.758	0.000	0.000	0.000	0.000
27	A	34	TRP	0	0.014	-0.010	15.925	-0.737	-0.737	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.050	0.026	15.379	-1.478	-1.478	0.000	0.000	0.000	0.000
29	A	36	ASN	0	-0.033	-0.007	16.488	-0.633	-0.633	0.000	0.000	0.000	0.000
30	A	37	VAL	0	0.011	0.000	13.939	-0.398	-0.398	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.032	-0.015	12.029	-0.920	-0.920	0.000	0.000	0.000	0.000
32	A	39	ARG	1	0.902	0.950	12.157	14.865	14.865	0.000	0.000	0.000	0.000
33	A	40	ALA	0	-0.004	0.006	14.673	0.436	0.436	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.110	-0.048	8.827	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.897	-0.954	9.483	-27.355	-27.355	0.000	0.000	0.000	0.000
36	A	43	GLY	0	-0.031	-0.016	6.105	-3.609	-3.609	0.000	0.000	0.000	0.000
38	A	45	THR	0	0.014	-0.023	7.469	4.969	4.969	0.000	0.000	0.000	0.000
39	A	46	PRO	0	0.037	0.003	10.238	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	47	GLU	-1	-0.863	-0.937	12.108	-21.337	-21.337	0.000	0.000	0.000	0.000
41	A	48	GLU	-1	-0.804	-0.847	5.484	-50.634	-50.634	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.006	-0.003	10.119	0.375	0.375	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.850	0.919	12.322	17.799	17.799	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.998	1.004	10.267	28.398	28.398	0.000	0.000	0.000	0.000
45	A	52	HIS	1	0.829	0.915	10.349	27.541	27.541	0.000	0.000	0.000	0.000
46	A	53	TYR	0	0.033	0.008	13.206	1.032	1.032	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.866	-0.920	16.768	-16.770	-16.770	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.041	0.012	13.484	0.303	0.303	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.017	0.025	17.065	0.696	0.696	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.006	-0.018	18.574	1.055	1.055	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.991	-0.993	19.855	-15.624	-15.624	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.900	-0.955	18.300	-16.705	-16.705	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.044	-0.016	21.746	0.663	0.663	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.997	0.997	24.458	13.197	13.197	0.000	0.000	0.000	0.000
55	A	62	TYR	0	-0.028	0.010	24.204	0.664	0.664	0.000	0.000	0.000	0.000
56	A	63	ILE	0	-0.058	-0.037	23.615	0.505	0.505	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.956	-0.976	27.390	-10.759	-10.759	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.050	-0.035	29.409	0.474	0.474	0.000	0.000	0.000	0.000
59	A	66	GLY	0	0.002	0.007	29.591	0.348	0.348	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.806	0.890	29.150	10.252	10.252	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.027	0.024	23.574	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	69	PRO	0	-0.049	-0.020	24.036	0.491	0.491	0.000	0.000	0.000	0.000
63	A	70	PHE	-1	-0.924	-0.954	25.197	-12.650	-12.650	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)