FMO DATABASE

FMODB ID: 6743Z

Calculation Name: 4EYC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EYC

Chain ID: A

ChEMBL ID:

UniProt ID: P49913

Base Structure: X-ray

Registration Date: 2025-10-04

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-761850.095215
FMO2-HF: Nuclear repulsion	719854.472969
FMO2-HF: Total energy	-41995.622247
FMO2-MP2: Total energy	-42113.480003

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:-3:GLY)

Summations of interaction energy for fragment #1(A:-3: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.
-30.675	-29.91	-0.005	-0.386	-0.374	-0.001

Interaction energy analysis for fragmet #1(A:-3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.915

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	-1	HIS	0	0.075	0.042	3.827	-11.066	-10.301	-0.005	-0.386	-0.374	-0.001
4	A	0	MET	0	-0.002	-0.007	6.324	5.859	5.859	0.000	0.000	0.000	0.000
5	A	31	GLN	0	-0.024	-0.016	6.442	1.610	1.610	0.000	0.000	0.000	0.000
6	A	32	VAL	0	0.011	0.011	9.262	0.798	0.798	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.001	0.023	12.861	0.315	0.315	0.000	0.000	0.000	0.000
8	A	34	SER	0	-0.019	-0.050	15.097	0.905	0.905	0.000	0.000	0.000	0.000
9	A	35	TYR	0	0.012	-0.036	18.797	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.957	0.981	21.121	12.124	12.124	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.799	-0.869	17.010	-17.080	-17.080	0.000	0.000	0.000	0.000
12	A	38	ALA	0	0.014	0.008	16.731	-0.387	-0.387	0.000	0.000	0.000	0.000
13	A	39	VAL	0	0.013	0.004	17.716	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	40	LEU	0	-0.021	-0.007	19.839	0.251	0.251	0.000	0.000	0.000	0.000
15	A	41	ARG	1	0.867	0.902	12.378	20.835	20.835	0.000	0.000	0.000	0.000
16	A	42	ALA	0	0.009	-0.001	16.900	-0.467	-0.467	0.000	0.000	0.000	0.000
17	A	43	ILE	0	-0.009	-0.004	18.766	0.361	0.361	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.793	-0.859	17.224	-16.672	-16.672	0.000	0.000	0.000	0.000
19	A	45	GLY	0	0.029	0.011	17.948	0.159	0.159	0.000	0.000	0.000	0.000
20	A	46	ILE	0	-0.076	-0.045	18.481	0.472	0.472	0.000	0.000	0.000	0.000
21	A	47	ASN	0	-0.009	-0.016	22.015	1.060	1.060	0.000	0.000	0.000	0.000
22	A	48	GLN	0	-0.021	-0.007	15.299	0.272	0.272	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.848	0.917	20.236	14.143	14.143	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.034	-0.006	21.834	0.526	0.526	0.000	0.000	0.000	0.000
25	A	51	SER	0	0.020	-0.003	25.582	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	52	ASP	-1	-0.895	-0.931	28.445	-10.302	-10.302	0.000	0.000	0.000	0.000
27	A	53	ALA	0	0.033	0.011	29.462	-0.277	-0.277	0.000	0.000	0.000	0.000
28	A	54	ASN	0	-0.048	-0.037	30.670	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	55	LEU	0	0.000	0.018	23.792	-0.205	-0.205	0.000	0.000	0.000	0.000
30	A	56	TYR	0	-0.017	-0.009	26.875	0.500	0.500	0.000	0.000	0.000	0.000
31	A	57	ARG	1	0.857	0.939	25.955	10.061	10.061	0.000	0.000	0.000	0.000
32	A	58	LEU	0	0.001	-0.008	25.205	0.221	0.221	0.000	0.000	0.000	0.000
33	A	59	LEU	0	-0.051	-0.021	27.496	0.163	0.163	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.857	-0.924	31.193	-9.221	-9.221	0.000	0.000	0.000	0.000
35	A	61	LEU	0	-0.031	-0.027	25.580	-0.297	-0.297	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.749	-0.839	29.480	-9.380	-9.380	0.000	0.000	0.000	0.000
37	A	63	PRO	0	-0.020	0.005	30.098	-0.351	-0.351	0.000	0.000	0.000	0.000
38	A	64	ARG	1	0.853	0.899	30.491	9.639	9.639	0.000	0.000	0.000	0.000
39	A	65	PRO	0	0.031	0.030	26.118	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	66	THR	0	-0.033	-0.025	27.459	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	67	MET	0	-0.063	-0.028	20.785	-0.238	-0.238	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.860	-0.936	25.386	-12.243	-12.243	0.000	0.000	0.000	0.000
43	A	69	GLY	0	-0.005	-0.003	23.567	0.179	0.179	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.865	-0.900	19.285	-17.184	-17.184	0.000	0.000	0.000	0.000
45	A	71	PRO	0	0.013	-0.008	15.757	0.213	0.213	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.725	-0.864	13.261	-25.278	-25.278	0.000	0.000	0.000	0.000
47	A	73	THR	0	-0.055	-0.034	15.979	0.217	0.217	0.000	0.000	0.000	0.000
48	A	74	PRO	0	-0.018	-0.010	18.735	0.041	0.041	0.000	0.000	0.000	0.000
49	A	75	LYS	1	0.867	0.943	20.163	15.479	15.479	0.000	0.000	0.000	0.000
50	A	76	PRO	0	0.026	0.020	22.708	-0.267	-0.267	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.014	0.005	22.993	0.000	0.000	0.000	0.000	0.000	0.000
52	A	78	SER	0	-0.026	-0.032	26.057	0.132	0.132	0.000	0.000	0.000	0.000
53	A	79	PHE	0	0.021	0.001	23.936	0.013	0.013	0.000	0.000	0.000	0.000
54	A	80	THR	0	0.034	0.024	29.475	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	81	VAL	0	0.010	0.003	26.316	-0.289	-0.289	0.000	0.000	0.000	0.000
56	A	82	LYS	1	0.885	0.952	29.624	8.914	8.914	0.000	0.000	0.000	0.000
57	A	83	GLU	-1	-0.791	-0.870	30.723	-9.322	-9.322	0.000	0.000	0.000	0.000
58	A	84	THR	0	-0.013	-0.012	29.268	0.254	0.254	0.000	0.000	0.000	0.000
59	A	85	VAL	0	0.007	-0.016	32.205	0.124	0.124	0.000	0.000	0.000	0.000
60	A	86	CYS	0	-0.101	-0.013	28.001	0.425	0.425	0.000	0.000	0.000	0.000
61	A	87	PRO	0	0.047	0.028	28.726	0.017	0.017	0.000	0.000	0.000	0.000
62	A	88	ARG	1	0.860	0.910	23.995	12.057	12.057	0.000	0.000	0.000	0.000
63	A	89	THR	0	-0.044	-0.026	24.051	-0.400	-0.400	0.000	0.000	0.000	0.000
64	A	90	THR	0	-0.023	-0.006	24.644	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	91	GLN	0	0.016	0.006	19.190	-0.596	-0.596	0.000	0.000	0.000	0.000
66	A	92	GLN	0	-0.024	-0.011	23.077	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	93	SER	0	0.040	0.030	23.065	-0.604	-0.604	0.000	0.000	0.000	0.000
68	A	94	PRO	0	0.028	-0.014	22.215	0.530	0.530	0.000	0.000	0.000	0.000
69	A	95	GLU	-1	-0.927	-0.961	25.235	-10.906	-10.906	0.000	0.000	0.000	0.000
70	A	96	ASP	-1	-0.876	-0.942	27.072	-10.815	-10.815	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.841	-0.912	29.884	-9.006	-9.006	0.000	0.000	0.000	0.000
72	A	99	PHE	0	-0.041	-0.032	30.880	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	100	LYS	1	0.802	0.899	34.231	9.128	9.128	0.000	0.000	0.000	0.000
74	A	101	LYS	1	0.882	0.909	36.620	7.253	7.253	0.000	0.000	0.000	0.000
75	A	102	ASP	-1	-0.858	-0.926	40.298	-7.329	-7.329	0.000	0.000	0.000	0.000
76	A	103	GLY	0	-0.038	-0.001	36.770	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	104	LEU	0	0.011	-0.002	34.879	0.018	0.018	0.000	0.000	0.000	0.000
78	A	105	VAL	0	0.014	-0.003	33.844	-0.273	-0.273	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.865	0.940	29.790	10.704	10.704	0.000	0.000	0.000	0.000
80	A	107	ARG	1	0.908	0.951	31.434	9.358	9.358	0.000	0.000	0.000	0.000
81	A	108	CYS	0	-0.115	-0.055	26.515	-0.125	-0.125	0.000	0.000	0.000	0.000
82	A	109	MET	0	0.022	0.000	27.894	0.218	0.218	0.000	0.000	0.000	0.000
83	A	110	GLY	0	0.033	0.011	24.703	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	111	THR	0	-0.035	-0.016	21.516	0.059	0.059	0.000	0.000	0.000	0.000
85	A	112	VAL	0	0.042	0.007	18.574	-0.515	-0.515	0.000	0.000	0.000	0.000
86	A	113	THR	0	0.015	0.021	14.405	0.889	0.889	0.000	0.000	0.000	0.000
87	A	114	LEU	0	-0.001	-0.005	15.420	-0.567	-0.567	0.000	0.000	0.000	0.000
88	A	115	ASN	0	-0.033	-0.010	9.845	-3.079	-3.079	0.000	0.000	0.000	0.000
89	A	116	GLN	0	-0.036	-0.037	9.499	0.496	0.496	0.000	0.000	0.000	0.000
90	A	117	ALA	0	-0.079	-0.021	5.976	-1.765	-1.765	0.000	0.000	0.000	0.000
91	A	118	ARG	1	0.803	0.873	6.384	21.583	21.583	0.000	0.000	0.000	0.000
92	A	119	GLY	0	0.011	0.021	9.126	2.194	2.194	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.016	-0.020	11.651	-1.605	-1.605	0.000	0.000	0.000	0.000
94	A	121	PHE	0	-0.013	-0.002	14.301	0.675	0.675	0.000	0.000	0.000	0.000
95	A	122	ASP	-1	-0.900	-0.924	17.811	-14.352	-14.352	0.000	0.000	0.000	0.000
96	A	123	ILE	0	0.000	-0.002	20.674	0.567	0.567	0.000	0.000	0.000	0.000
97	A	124	SER	0	0.021	0.032	23.503	-0.151	-0.151	0.000	0.000	0.000	0.000
98	A	126	ASP	-1	-0.810	-0.905	28.683	-9.236	-9.236	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.868	0.918	32.409	8.422	8.422	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.914	-0.950	35.330	-8.060	-8.060	0.000	0.000	0.000	0.000
101	A	129	ASN	0	-0.052	-0.022	32.921	0.403	0.403	0.000	0.000	0.000	0.000
102	A	130	LYS	0	0.008	0.021	36.196	-0.398	-0.398	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)