FMO DATABASE

FMODB ID: 6566Z

Calculation Name: 4CGE-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CGE

Chain ID: B

ChEMBL ID:

UniProt ID: O53177

Base Structure: X-ray

Registration Date: 2025-10-06

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-431224.459869
FMO2-HF: Nuclear repulsion	403368.69311
FMO2-HF: Total energy	-27855.766759
FMO2-MP2: Total energy	-27936.826215

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(B:99:VAL)

Summations of interaction energy for fragment #1(B:99: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.
-84.196	-79.258	13.39	-9.765	-8.564	-0.121

Interaction energy analysis for fragmet #1(B:99:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.881

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	B	101	TRP	0	0.010	-0.026	3.651	-0.898	2.006	0.040	-1.143	-1.801	-0.004
4	B	102	ASP	-1	-0.773	-0.850	4.994	-28.034	-27.881	-0.001	-0.008	-0.144	0.000
6	B	104	ILE	0	-0.023	0.002	3.754	3.027	3.207	0.001	-0.041	-0.140	0.000
56	B	154	GLU	-1	-0.817	-0.910	4.090	-62.146	-61.734	0.000	-0.108	-0.304	-0.001
59	B	157	LEU	0	-0.024	-0.004	3.630	0.779	1.029	0.002	-0.052	-0.201	0.000
64	B	162	ILE	0	0.001	-0.016	4.659	0.484	0.536	-0.001	-0.003	-0.048	0.000
73	B	172	GLY	-1	-0.769	-0.849	1.758	-117.992	-117.005	13.349	-8.410	-5.926	-0.116
5	B	103	ALA	0	0.002	0.007	6.846	4.502	4.502	0.000	0.000	0.000	0.000
7	B	105	ALA	0	0.066	0.029	7.758	3.936	3.936	0.000	0.000	0.000	0.000
8	B	106	GLN	0	-0.027	-0.022	10.382	3.145	3.145	0.000	0.000	0.000	0.000
9	B	107	CYS	0	-0.151	-0.069	9.875	2.398	2.398	0.000	0.000	0.000	0.000
10	B	108	GLU	-1	-0.825	-0.938	10.387	-23.284	-23.284	0.000	0.000	0.000	0.000
11	B	109	SER	0	-0.101	-0.059	13.127	1.334	1.334	0.000	0.000	0.000	0.000
12	B	110	GLY	0	0.025	0.021	14.832	1.239	1.239	0.000	0.000	0.000	0.000
13	B	111	GLY	0	0.006	0.009	13.624	0.680	0.680	0.000	0.000	0.000	0.000
14	B	112	ASN	0	0.014	0.016	14.673	0.025	0.025	0.000	0.000	0.000	0.000
15	B	113	TRP	0	0.073	0.001	8.636	-0.156	-0.156	0.000	0.000	0.000	0.000
16	B	114	SER	0	-0.025	0.001	15.647	0.233	0.233	0.000	0.000	0.000	0.000
17	B	115	ILE	0	0.011	0.013	17.902	0.989	0.989	0.000	0.000	0.000	0.000
18	B	116	ASN	0	0.032	-0.004	19.769	-0.689	-0.689	0.000	0.000	0.000	0.000
19	B	117	THR	0	-0.005	-0.004	22.012	0.275	0.275	0.000	0.000	0.000	0.000
20	B	118	GLY	0	0.033	0.026	24.280	0.391	0.391	0.000	0.000	0.000	0.000
21	B	119	ASN	0	-0.014	-0.013	20.231	0.196	0.196	0.000	0.000	0.000	0.000
22	B	120	GLY	0	0.040	0.025	23.090	-0.153	-0.153	0.000	0.000	0.000	0.000
23	B	121	TYR	0	-0.056	-0.032	17.193	-0.516	-0.516	0.000	0.000	0.000	0.000
24	B	122	TYR	0	-0.043	-0.030	17.747	0.770	0.770	0.000	0.000	0.000	0.000
25	B	123	GLY	0	-0.003	0.022	15.529	-1.010	-1.010	0.000	0.000	0.000	0.000
26	B	124	GLY	0	-0.016	-0.007	13.064	0.408	0.408	0.000	0.000	0.000	0.000
27	B	125	LEU	0	-0.035	-0.015	7.506	-0.954	-0.954	0.000	0.000	0.000	0.000
28	B	126	ARG	1	0.862	0.956	11.043	16.958	16.958	0.000	0.000	0.000	0.000
29	B	127	PHE	0	0.087	0.051	10.218	0.554	0.554	0.000	0.000	0.000	0.000
30	B	128	THR	0	0.074	0.042	14.968	0.980	0.980	0.000	0.000	0.000	0.000
31	B	129	ALA	0	0.039	0.009	18.258	-0.403	-0.403	0.000	0.000	0.000	0.000
32	B	130	GLY	0	-0.036	-0.013	20.928	0.223	0.223	0.000	0.000	0.000	0.000
33	B	131	THR	0	-0.012	-0.015	14.009	-0.173	-0.173	0.000	0.000	0.000	0.000
34	B	132	TRP	0	-0.035	-0.019	13.607	-1.045	-1.045	0.000	0.000	0.000	0.000
35	B	133	ARG	1	0.970	0.979	17.922	14.267	14.267	0.000	0.000	0.000	0.000
36	B	134	ALA	0	0.016	0.026	18.722	0.181	0.181	0.000	0.000	0.000	0.000
37	B	135	ASN	0	-0.052	-0.030	13.885	-0.592	-0.592	0.000	0.000	0.000	0.000
38	B	136	GLY	0	0.031	0.016	15.100	-1.229	-1.229	0.000	0.000	0.000	0.000
39	B	137	GLY	0	0.000	0.002	17.018	-0.243	-0.243	0.000	0.000	0.000	0.000
40	B	138	SER	0	0.027	0.016	17.566	1.035	1.035	0.000	0.000	0.000	0.000
41	B	139	GLY	0	0.075	0.045	20.728	-0.222	-0.222	0.000	0.000	0.000	0.000
42	B	140	SER	0	-0.063	-0.061	20.927	0.153	0.153	0.000	0.000	0.000	0.000
43	B	141	ALA	0	-0.026	0.011	17.753	0.500	0.500	0.000	0.000	0.000	0.000
44	B	142	ALA	0	0.018	-0.016	17.332	-0.681	-0.681	0.000	0.000	0.000	0.000
45	B	143	ASN	0	-0.014	-0.004	18.632	-0.660	-0.660	0.000	0.000	0.000	0.000
46	B	144	ALA	0	0.043	0.035	16.688	0.426	0.426	0.000	0.000	0.000	0.000
47	B	145	SER	0	0.037	0.016	15.822	0.033	0.033	0.000	0.000	0.000	0.000
48	B	146	ARG	1	0.829	0.878	8.325	28.460	28.460	0.000	0.000	0.000	0.000
49	B	147	GLU	-1	-0.812	-0.914	10.739	-24.705	-24.705	0.000	0.000	0.000	0.000
50	B	148	GLU	-1	-0.945	-0.972	11.088	-18.904	-18.904	0.000	0.000	0.000	0.000
51	B	149	GLN	0	-0.019	-0.037	11.853	-1.603	-1.603	0.000	0.000	0.000	0.000
52	B	150	ILE	0	0.039	0.021	5.980	-1.459	-1.459	0.000	0.000	0.000	0.000
53	B	151	ARG	1	0.921	0.976	7.905	18.179	18.179	0.000	0.000	0.000	0.000
54	B	152	VAL	0	-0.054	-0.019	10.018	0.188	0.188	0.000	0.000	0.000	0.000
55	B	153	ALA	0	0.016	0.010	6.854	0.843	0.843	0.000	0.000	0.000	0.000
57	B	155	ASN	0	-0.094	-0.049	7.460	1.073	1.073	0.000	0.000	0.000	0.000
58	B	156	VAL	0	0.014	0.027	9.770	1.685	1.685	0.000	0.000	0.000	0.000
60	B	158	ARG	1	0.940	0.966	7.947	24.475	24.475	0.000	0.000	0.000	0.000
61	B	159	SER	0	-0.067	-0.045	10.133	2.341	2.341	0.000	0.000	0.000	0.000
62	B	160	GLN	0	-0.039	-0.020	11.908	1.812	1.812	0.000	0.000	0.000	0.000
63	B	161	GLY	0	0.053	0.036	9.340	1.376	1.376	0.000	0.000	0.000	0.000
65	B	163	ARG	1	0.920	0.958	7.969	21.114	21.114	0.000	0.000	0.000	0.000
66	B	164	ALA	0	-0.014	0.005	9.993	1.942	1.942	0.000	0.000	0.000	0.000
67	B	165	TRP	0	-0.009	0.004	7.141	-1.476	-1.476	0.000	0.000	0.000	0.000
68	B	166	PRO	0	0.005	0.010	9.965	-1.807	-1.807	0.000	0.000	0.000	0.000
69	B	167	VAL	0	0.007	0.000	12.548	0.050	0.050	0.000	0.000	0.000	0.000
70	B	169	GLY	0	0.060	0.021	6.231	-2.904	-2.904	0.000	0.000	0.000	0.000
71	B	170	ARG	1	0.842	0.910	5.776	17.555	17.555	0.000	0.000	0.000	0.000
72	B	171	ARG	1	0.912	0.967	7.093	28.528	28.528	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:99:VAL)