FMO DATABASE

FMODB ID: 2MGVR

Calculation Name: 3ALC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ALC

Chain ID: A

ChEMBL ID:

UniProt ID: P21228

Base Structure: SolutionNMR

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-373929.315086
FMO2-HF: Nuclear repulsion	345600.548476
FMO2-HF: Total energy	-28328.76661
FMO2-MP2: Total energy	-28405.616853

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:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
39.89	39.911	19.182	-10.364	-8.839	-0.119

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.734 / q_NPA : 0.855

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	MET	0	0.044	0.037	3.097	8.284	10.534	0.015	-1.058	-1.206	-0.006
4	A	2	ALA	0	0.059	0.041	3.113	4.769	5.566	0.026	-0.330	-0.494	-0.003
5	A	3	ASP	-1	-0.891	-0.964	1.861	-145.201	-148.325	19.124	-8.952	-7.048	-0.110
6	A	4	THR	0	0.020	0.006	3.656	13.623	13.721	0.017	-0.024	-0.091	0.000
7	A	5	ARG	1	0.922	0.963	7.301	26.412	26.412	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.938	0.941	9.894	23.815	23.815	0.000	0.000	0.000	0.000
9	A	7	ARG	1	1.061	1.029	5.825	39.329	39.329	0.000	0.000	0.000	0.000
10	A	8	GLN	0	0.061	0.053	10.062	-0.716	-0.716	0.000	0.000	0.000	0.000
11	A	9	ASN	0	-0.119	-0.041	12.180	1.656	1.656	0.000	0.000	0.000	0.000
12	A	10	HIS	1	0.933	0.964	14.734	19.332	19.332	0.000	0.000	0.000	0.000
13	A	11	SER	0	0.094	0.024	18.449	0.733	0.733	0.000	0.000	0.000	0.000
14	A	12	CYS	0	-0.004	-0.047	20.846	-0.477	-0.477	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.768	-0.882	23.224	-13.522	-13.522	0.000	0.000	0.000	0.000
16	A	14	PRO	0	0.022	-0.005	23.705	-0.417	-0.417	0.000	0.000	0.000	0.000
17	A	15	CYS	0	-0.103	-0.033	23.473	0.398	0.398	0.000	0.000	0.000	0.000
18	A	16	ARG	1	0.949	0.990	18.085	16.105	16.105	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.855	0.930	20.008	12.211	12.211	0.000	0.000	0.000	0.000
20	A	18	GLY	0	0.016	0.016	22.223	0.055	0.055	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.917	0.955	17.417	17.041	17.041	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.909	0.974	20.714	11.673	11.673	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.951	0.968	16.522	17.145	17.145	0.000	0.000	0.000	0.000
24	A	22	CYS	0	-0.085	-0.037	21.247	0.400	0.400	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.750	-0.865	22.651	-12.129	-12.129	0.000	0.000	0.000	0.000
26	A	24	ALA	0	0.008	0.015	23.252	0.022	0.022	0.000	0.000	0.000	0.000
27	A	25	PRO	0	0.035	0.027	21.116	-0.843	-0.843	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.937	-1.007	16.097	-18.951	-18.951	0.000	0.000	0.000	0.000
29	A	27	ASN	0	0.055	0.029	20.086	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.922	0.945	23.537	11.976	11.976	0.000	0.000	0.000	0.000
31	A	29	ASN	0	-0.008	0.002	25.801	0.476	0.476	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.825	-0.919	26.848	-10.301	-10.301	0.000	0.000	0.000	0.000
33	A	31	ALA	0	-0.058	-0.018	27.054	0.271	0.271	0.000	0.000	0.000	0.000
34	A	32	ASN	0	-0.107	-0.074	29.032	0.511	0.511	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.944	-0.943	31.692	-9.214	-9.214	0.000	0.000	0.000	0.000
36	A	34	ASN	0	0.011	-0.009	30.874	0.223	0.223	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.012	0.024	33.157	0.156	0.156	0.000	0.000	0.000	0.000
38	A	36	TRP	0	-0.088	-0.056	27.116	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.028	0.007	31.734	0.191	0.191	0.000	0.000	0.000	0.000
40	A	38	SER	0	0.062	-0.006	30.131	-0.190	-0.190	0.000	0.000	0.000	0.000
41	A	39	CYS	0	-0.048	-0.002	26.891	0.056	0.056	0.000	0.000	0.000	0.000
42	A	40	SER	0	0.013	-0.016	28.046	0.299	0.299	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.055	-0.053	26.180	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	42	CYS	0	0.014	-0.005	29.009	0.110	0.110	0.000	0.000	0.000	0.000
45	A	43	LYS	1	1.012	1.021	31.251	9.433	9.433	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.955	0.989	32.260	9.489	9.489	0.000	0.000	0.000	0.000
47	A	45	TRP	0	-0.051	-0.055	30.861	0.126	0.126	0.000	0.000	0.000	0.000
48	A	46	ASN	0	-0.009	0.013	34.402	0.163	0.163	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.846	0.936	27.499	11.296	11.296	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.822	-0.903	31.069	-9.963	-9.963	0.000	0.000	0.000	0.000
51	A	49	CYS	-1	-0.854	-0.838	28.329	-11.975	-11.975	0.000	0.000	0.000	0.000
52	A	50	THR	0	0.062	0.035	26.907	0.036	0.036	0.000	0.000	0.000	0.000
53	A	51	PHE	0	-0.025	-0.033	22.075	-0.542	-0.542	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.150	0.093	23.755	-0.242	-0.242	0.000	0.000	0.000	0.000
55	A	53	TRP	0	-0.082	-0.047	15.797	-0.660	-0.660	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.002	-0.007	17.913	-0.628	-0.628	0.000	0.000	0.000	0.000
57	A	55	SER	0	0.028	0.004	20.167	-0.216	-0.216	0.000	0.000	0.000	0.000
58	A	56	SER	0	-0.036	-0.010	21.375	0.280	0.280	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.111	-0.044	16.327	-1.103	-1.103	0.000	0.000	0.000	0.000
60	A	58	ARG	1	0.964	0.979	18.289	14.841	14.841	0.000	0.000	0.000	0.000
61	A	59	SER	0	0.051	0.021	19.094	0.220	0.220	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.939	0.971	21.943	13.843	13.843	0.000	0.000	0.000	0.000
63	A	61	ASN	0	-0.029	-0.025	24.258	0.835	0.835	0.000	0.000	0.000	0.000
64	A	62	SER	0	-0.028	-0.011	26.520	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	63	SER	-1	-0.927	-0.950	29.326	-10.014	-10.014	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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