FMO DATABASE

FMODB ID: 4GLYN

Calculation Name: 4BTS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BTS

Chain ID: A

ChEMBL ID:

UniProt ID: P06147

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-359851.127733
FMO2-HF: Nuclear repulsion	330034.933097
FMO2-HF: Total energy	-29816.194636
FMO2-MP2: Total energy	-29902.731437

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:1:MET)

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

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.
195.105	198.822	-0.031	-1.815	-1.871	-0.006

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.920

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	3	ARG	1	0.944	0.987	3.626	38.904	42.621	-0.031	-1.815	-1.871	-0.006
4	A	4	MET	0	0.015	0.011	5.233	1.135	1.135	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.043	0.011	7.437	1.477	1.477	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.006	0.020	11.230	1.172	1.172	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.003	-0.016	11.686	-1.074	-1.074	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.041	0.018	9.534	0.356	0.356	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.033	0.010	12.851	0.942	0.942	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.948	0.980	15.971	16.281	16.281	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.067	0.034	17.959	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.001	-0.002	20.468	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.933	0.977	11.128	21.958	21.958	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.091	0.037	15.784	0.203	0.203	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.953	0.984	18.108	11.182	11.182	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.971	0.981	20.881	12.681	12.681	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.011	-0.005	13.906	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.049	-0.023	19.421	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.021	0.029	21.109	0.422	0.422	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.850	0.885	23.977	9.402	9.402	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.000	0.011	26.482	0.218	0.218	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.790	-0.868	29.125	-8.946	-8.946	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.900	0.940	32.838	8.611	8.611	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.951	0.977	34.768	8.173	8.173	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.784	-0.885	37.136	-7.142	-7.142	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.822	0.899	39.827	7.481	7.481	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.075	0.057	43.107	0.126	0.126	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.973	0.975	46.378	6.011	6.011	0.000	0.000	0.000	0.000
29	A	29	LYS	1	1.019	1.009	46.356	6.002	6.002	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.024	-0.009	43.850	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.001	0.001	46.261	0.036	0.036	0.000	0.000	0.000	0.000
32	A	32	LYS	1	1.007	0.992	45.434	6.599	6.599	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.091	0.054	50.189	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	ARG	1	1.047	1.014	51.255	5.311	5.311	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.018	-0.009	52.232	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.029	-0.003	42.656	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.988	0.989	46.888	6.386	6.386	0.000	0.000	0.000	0.000
38	A	38	ARG	1	1.020	1.018	50.397	5.458	5.458	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.005	0.003	46.956	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.075	-0.040	43.999	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.059	0.034	47.450	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.026	-0.007	50.196	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.944	0.967	42.230	7.033	7.033	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.881	0.944	42.951	6.846	6.846	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.020	-0.002	44.979	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.030	0.037	50.190	0.112	0.112	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.062	0.014	52.184	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.081	0.051	50.000	0.085	0.085	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.029	-0.007	46.741	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.078	-0.041	49.341	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.045	0.026	51.677	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.008	0.010	47.300	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.799	-0.901	46.749	-6.320	-6.320	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.005	-0.014	46.474	-0.164	-0.164	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.935	0.960	43.711	6.413	6.413	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.914	0.958	42.145	6.416	6.416	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.858	0.945	42.906	6.259	6.259	0.000	0.000	0.000	0.000
58	A	58	LYS	1	1.009	1.015	39.879	6.870	6.870	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.024	0.011	36.199	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.017	-0.043	38.110	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.085	-0.040	33.282	0.226	0.226	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.052	0.033	34.290	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.071	0.081	33.576	-0.250	-0.250	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.025	0.015	31.029	0.082	0.082	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.001	-0.012	32.729	0.100	0.100	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.936	0.933	33.621	8.301	8.301	0.000	0.000	0.000	0.000
67	A	67	LYS	1	1.018	1.021	32.715	9.032	9.032	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.785	-0.895	33.100	-8.700	-8.700	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.747	0.860	37.056	8.159	8.159	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.058	-0.025	39.991	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.850	-0.928	37.593	-7.699	-7.699	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.106	-0.050	40.776	0.046	0.046	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.104	-0.056	42.461	0.112	0.112	0.000	0.000	0.000	0.000
74	A	74	ALA	-1	-0.902	-0.921	44.721	-6.333	-6.333	0.000	0.000	0.000	0.000

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