FMO DATABASE

FMODB ID: 5GLMZ

Calculation Name: 2GMO-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GMO

Chain ID: A

ChEMBL ID:

UniProt ID: P31345

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-450822.646908
FMO2-HF: Nuclear repulsion	422261.173416
FMO2-HF: Total energy	-28561.473491
FMO2-MP2: Total energy	-28644.956416

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:685:GLY)

Summations of interaction energy for fragment #1(A:685: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.
7.1489999999999	7.383	22.189	-12.35	-10.071	-0.107

Interaction energy analysis for fragmet #1(A:685:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.909

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	687	GLU	-1	-0.834	-0.934	3.840	-36.093	-35.128	-0.001	-0.323	-0.641	-0.001
4	A	688	SER	0	-0.011	-0.040	2.500	-0.995	0.722	0.229	-0.937	-1.009	-0.008
5	A	689	ALA	0	-0.038	-0.011	3.566	8.849	9.237	0.002	-0.166	-0.224	0.000
6	A	690	VAL	0	0.034	0.010	4.748	7.457	7.584	-0.001	-0.013	-0.113	0.000
12	A	696	ILE	0	0.000	0.014	2.046	1.330	0.124	4.186	-1.607	-1.373	-0.007
13	A	697	LEU	0	-0.053	-0.006	5.380	3.119	3.140	-0.001	-0.001	-0.018	0.000
62	A	746	ASP	-1	-0.829	-0.896	1.960	-118.809	-121.863	13.067	-5.466	-4.546	-0.067
63	A	747	SER	0	0.023	0.001	2.634	-3.424	-2.916	0.100	-0.265	-0.343	-0.001
64	A	748	GLN	0	0.053	0.016	1.968	-9.520	-8.606	4.562	-3.572	-1.904	-0.023
65	A	749	THR	0	-0.032	-0.007	3.687	7.151	7.005	0.046	0.000	0.100	0.000
7	A	691	LEU	0	-0.021	-0.008	7.488	3.938	3.938	0.000	0.000	0.000	0.000
8	A	692	ARG	1	0.872	0.953	7.367	29.346	29.346	0.000	0.000	0.000	0.000
9	A	693	GLY	0	0.049	0.017	8.058	3.461	3.461	0.000	0.000	0.000	0.000
10	A	694	PHE	0	-0.015	-0.021	7.644	3.744	3.744	0.000	0.000	0.000	0.000
11	A	695	LEU	0	-0.056	-0.026	6.267	-6.132	-6.132	0.000	0.000	0.000	0.000
14	A	698	GLY	0	0.098	0.043	9.008	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	699	LYS	1	0.874	0.936	10.214	23.028	23.028	0.000	0.000	0.000	0.000
16	A	700	GLU	-1	-0.916	-0.970	13.397	-17.300	-17.300	0.000	0.000	0.000	0.000
17	A	701	ASP	-1	-0.810	-0.929	15.919	-16.701	-16.701	0.000	0.000	0.000	0.000
18	A	702	ARG	1	0.957	0.971	17.815	15.488	15.488	0.000	0.000	0.000	0.000
19	A	703	ARG	1	0.945	0.986	19.722	12.715	12.715	0.000	0.000	0.000	0.000
20	A	704	TYR	0	-0.009	-0.004	17.259	0.158	0.158	0.000	0.000	0.000	0.000
21	A	705	GLY	0	-0.023	0.005	21.006	0.225	0.225	0.000	0.000	0.000	0.000
22	A	706	PRO	0	-0.049	-0.009	17.963	0.240	0.240	0.000	0.000	0.000	0.000
23	A	707	ALA	0	-0.019	-0.023	18.370	0.259	0.259	0.000	0.000	0.000	0.000
24	A	708	LEU	0	0.039	0.047	17.081	0.329	0.329	0.000	0.000	0.000	0.000
25	A	709	SER	0	0.033	0.001	17.385	-1.305	-1.305	0.000	0.000	0.000	0.000
26	A	710	ILE	0	0.024	-0.011	12.800	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	711	ASN	0	-0.086	-0.046	15.480	-0.496	-0.496	0.000	0.000	0.000	0.000
28	A	712	GLU	-1	-0.776	-0.890	18.343	-14.583	-14.583	0.000	0.000	0.000	0.000
29	A	713	LEU	0	-0.021	-0.003	12.384	0.113	0.113	0.000	0.000	0.000	0.000
30	A	714	SER	0	-0.054	-0.033	16.004	-0.877	-0.877	0.000	0.000	0.000	0.000
31	A	715	ASN	0	-0.013	-0.011	17.179	-0.144	-0.144	0.000	0.000	0.000	0.000
32	A	716	LEU	0	-0.014	0.013	15.510	0.475	0.475	0.000	0.000	0.000	0.000
33	A	717	ALA	0	0.042	0.026	18.903	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	718	LYS	1	0.932	0.939	15.287	17.910	17.910	0.000	0.000	0.000	0.000
35	A	719	GLY	0	-0.002	0.007	16.757	0.798	0.798	0.000	0.000	0.000	0.000
36	A	720	GLU	-1	-0.856	-0.922	17.135	-16.022	-16.022	0.000	0.000	0.000	0.000
37	A	721	LYS	1	0.823	0.888	13.266	16.283	16.283	0.000	0.000	0.000	0.000
38	A	722	ALA	0	0.041	0.024	14.090	1.330	1.330	0.000	0.000	0.000	0.000
39	A	723	ASN	0	-0.042	-0.038	13.636	-0.995	-0.995	0.000	0.000	0.000	0.000
40	A	724	VAL	0	0.027	0.014	11.207	1.023	1.023	0.000	0.000	0.000	0.000
41	A	725	LEU	0	0.016	0.005	12.755	-0.836	-0.836	0.000	0.000	0.000	0.000
42	A	726	ILE	0	-0.027	-0.017	8.087	-0.831	-0.831	0.000	0.000	0.000	0.000
43	A	727	GLY	0	0.024	0.007	10.961	-1.054	-1.054	0.000	0.000	0.000	0.000
44	A	728	GLN	0	-0.036	-0.027	13.532	0.519	0.519	0.000	0.000	0.000	0.000
45	A	729	GLY	0	0.037	0.044	15.778	1.084	1.084	0.000	0.000	0.000	0.000
46	A	730	ASP	-1	-0.892	-0.931	11.768	-22.082	-22.082	0.000	0.000	0.000	0.000
47	A	731	VAL	0	0.014	0.004	13.114	-1.005	-1.005	0.000	0.000	0.000	0.000
48	A	732	VAL	0	-0.013	-0.014	8.582	0.833	0.833	0.000	0.000	0.000	0.000
49	A	733	LEU	0	-0.046	-0.002	11.686	0.508	0.508	0.000	0.000	0.000	0.000
50	A	734	VAL	0	0.025	0.017	7.455	-2.583	-2.583	0.000	0.000	0.000	0.000
51	A	735	MET	0	-0.021	-0.007	9.446	2.877	2.877	0.000	0.000	0.000	0.000
52	A	736	LYS	1	0.856	0.963	10.551	19.992	19.992	0.000	0.000	0.000	0.000
53	A	737	ARG	1	0.884	0.942	12.228	21.407	21.407	0.000	0.000	0.000	0.000
54	A	738	LYS	1	0.999	0.996	11.079	26.415	26.415	0.000	0.000	0.000	0.000
55	A	739	ARG	1	0.978	0.976	15.703	16.196	16.196	0.000	0.000	0.000	0.000
56	A	740	ASP	-1	-0.854	-0.921	16.172	-18.679	-18.679	0.000	0.000	0.000	0.000
57	A	741	SER	0	-0.042	-0.031	11.483	-1.930	-1.930	0.000	0.000	0.000	0.000
58	A	742	SER	0	-0.006	0.006	12.548	-0.447	-0.447	0.000	0.000	0.000	0.000
59	A	743	ILE	0	0.067	0.021	6.581	0.618	0.618	0.000	0.000	0.000	0.000
60	A	744	LEU	0	-0.069	-0.017	7.441	-2.117	-2.117	0.000	0.000	0.000	0.000
61	A	745	THR	0	0.010	0.007	6.401	-4.719	-4.719	0.000	0.000	0.000	0.000
66	A	750	ALA	0	-0.048	-0.017	6.542	4.763	4.763	0.000	0.000	0.000	0.000
67	A	751	THR	0	0.055	0.028	6.760	-2.139	-2.139	0.000	0.000	0.000	0.000
68	A	752	LYS	1	0.907	0.973	8.397	21.551	21.551	0.000	0.000	0.000	0.000
69	A	753	ARG	1	0.984	0.966	10.990	19.317	19.317	0.000	0.000	0.000	0.000
70	A	754	ILE	0	0.051	0.041	8.383	-1.775	-1.775	0.000	0.000	0.000	0.000
71	A	755	ARG	1	0.940	0.969	7.976	30.753	30.753	0.000	0.000	0.000	0.000
72	A	756	MET	0	-0.095	-0.052	10.918	0.301	0.301	0.000	0.000	0.000	0.000
73	A	757	ALA	0	0.042	0.031	13.363	-0.112	-0.112	0.000	0.000	0.000	0.000
74	A	758	ILE	0	-0.042	-0.043	15.153	-0.573	-0.573	0.000	0.000	0.000	0.000
75	A	759	ASN	-1	-0.888	-0.925	18.223	-14.068	-14.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:685:GLY)