FMO DATABASE

FMODB ID: N6G6Q

Calculation Name: 1GCC-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1GCC

Chain ID: A

ChEMBL ID:

UniProt ID: O80337

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-353712.768275
FMO2-HF: Nuclear repulsion	328812.820895
FMO2-HF: Total energy	-24899.94738
FMO2-MP2: Total energy	-24974.020155

3D Structure

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:144:LYS)

Summations of interaction energy for fragment #1(A:144:LYS)

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.
81.71	88.834	2.27	-3.85	-5.544	-0.041

Interaction energy analysis for fragmet #1(A:144:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.813 / q_NPA : 1.905

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	146	TYR	0	0.069	0.009	2.533	-31.844	-24.854	2.272	-3.834	-5.429	-0.041
4	A	147	ARG	1	0.907	0.949	5.315	58.920	58.970	-0.001	-0.002	-0.046	0.000
36	A	179	ALA	0	-0.005	-0.004	4.190	1.947	2.031	-0.001	-0.014	-0.069	0.000
5	A	148	GLY	0	0.053	0.024	8.645	0.628	0.628	0.000	0.000	0.000	0.000
6	A	149	VAL	0	-0.044	0.000	7.280	3.760	3.760	0.000	0.000	0.000	0.000
7	A	150	ARG	1	0.847	0.906	9.501	36.452	36.452	0.000	0.000	0.000	0.000
8	A	151	GLN	0	0.027	0.025	7.085	4.548	4.548	0.000	0.000	0.000	0.000
9	A	152	ARG	1	0.867	0.934	10.268	41.086	41.086	0.000	0.000	0.000	0.000
10	A	153	PRO	0	0.024	0.006	12.561	-1.712	-1.712	0.000	0.000	0.000	0.000
11	A	154	TRP	0	0.048	0.017	14.181	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	155	GLY	0	0.028	0.022	10.862	0.580	0.580	0.000	0.000	0.000	0.000
13	A	156	LYS	1	0.868	0.947	10.868	33.348	33.348	0.000	0.000	0.000	0.000
14	A	157	PHE	0	0.012	-0.005	6.212	-3.564	-3.564	0.000	0.000	0.000	0.000
15	A	158	ALA	0	0.025	0.014	10.627	2.875	2.875	0.000	0.000	0.000	0.000
16	A	159	ALA	0	0.026	0.012	11.743	-4.376	-4.376	0.000	0.000	0.000	0.000
17	A	160	GLU	-1	-0.877	-0.923	13.416	-30.540	-30.540	0.000	0.000	0.000	0.000
18	A	161	ILE	0	-0.003	0.003	14.693	-2.792	-2.792	0.000	0.000	0.000	0.000
19	A	162	ARG	1	0.882	0.936	17.077	30.585	30.585	0.000	0.000	0.000	0.000
20	A	163	ASP	-1	-0.781	-0.890	19.774	-25.796	-25.796	0.000	0.000	0.000	0.000
21	A	164	PRO	0	-0.005	-0.008	21.634	0.801	0.801	0.000	0.000	0.000	0.000
22	A	165	ALA	0	0.046	0.028	24.533	0.901	0.901	0.000	0.000	0.000	0.000
23	A	166	LYS	1	0.841	0.905	25.461	24.649	24.649	0.000	0.000	0.000	0.000
24	A	167	ASN	0	0.027	0.016	27.805	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	168	GLY	0	0.020	0.014	23.928	0.025	0.025	0.000	0.000	0.000	0.000
26	A	169	ALA	0	0.023	0.024	23.963	-0.759	-0.759	0.000	0.000	0.000	0.000
27	A	170	ARG	1	0.914	0.962	20.550	25.725	25.725	0.000	0.000	0.000	0.000
28	A	171	VAL	0	0.013	-0.001	20.475	1.272	1.272	0.000	0.000	0.000	0.000
29	A	172	TRP	0	-0.016	-0.014	17.216	-2.299	-2.299	0.000	0.000	0.000	0.000
30	A	173	LEU	0	-0.025	-0.015	14.764	1.185	1.185	0.000	0.000	0.000	0.000
31	A	174	GLY	0	0.039	0.024	17.558	0.808	0.808	0.000	0.000	0.000	0.000
32	A	175	THR	0	-0.088	-0.054	14.688	-1.027	-1.027	0.000	0.000	0.000	0.000
33	A	176	PHE	0	-0.012	0.001	11.743	1.856	1.856	0.000	0.000	0.000	0.000
34	A	177	GLU	-1	-0.805	-0.901	11.942	-38.023	-38.023	0.000	0.000	0.000	0.000
35	A	178	THR	0	0.030	0.023	7.711	-1.283	-1.283	0.000	0.000	0.000	0.000
37	A	180	GLU	-1	-0.850	-0.957	5.141	-78.865	-78.865	0.000	0.000	0.000	0.000
38	A	181	ASP	-1	-0.866	-0.932	7.044	-39.648	-39.648	0.000	0.000	0.000	0.000
39	A	182	ALA	0	0.005	0.003	9.090	2.624	2.624	0.000	0.000	0.000	0.000
40	A	183	ALA	0	-0.022	-0.018	6.671	2.752	2.752	0.000	0.000	0.000	0.000
41	A	184	LEU	0	0.034	0.018	8.777	2.794	2.794	0.000	0.000	0.000	0.000
42	A	185	ALA	0	0.010	0.010	11.566	3.741	3.741	0.000	0.000	0.000	0.000
43	A	186	TYR	0	-0.018	-0.020	11.045	2.677	2.677	0.000	0.000	0.000	0.000
44	A	187	ASP	-1	-0.836	-0.917	10.189	-47.545	-47.545	0.000	0.000	0.000	0.000
45	A	188	ARG	1	1.021	0.996	12.620	38.689	38.689	0.000	0.000	0.000	0.000
46	A	189	ALA	0	-0.005	0.010	16.103	2.410	2.410	0.000	0.000	0.000	0.000
47	A	190	ALA	0	0.005	-0.013	14.548	1.965	1.965	0.000	0.000	0.000	0.000
48	A	191	PHE	0	-0.007	-0.009	15.493	1.681	1.681	0.000	0.000	0.000	0.000
49	A	192	ARG	1	0.937	0.962	17.886	28.148	28.148	0.000	0.000	0.000	0.000
50	A	193	MET	0	-0.050	-0.005	19.516	1.034	1.034	0.000	0.000	0.000	0.000
51	A	194	ARG	1	0.880	0.939	17.420	31.791	31.791	0.000	0.000	0.000	0.000
52	A	195	GLY	0	0.024	0.041	21.360	0.880	0.880	0.000	0.000	0.000	0.000
53	A	196	SER	0	-0.002	-0.024	19.761	-0.331	-0.331	0.000	0.000	0.000	0.000
54	A	197	ARG	1	0.953	0.979	17.697	24.370	24.370	0.000	0.000	0.000	0.000
55	A	198	ALA	0	0.032	0.028	15.085	0.515	0.515	0.000	0.000	0.000	0.000
56	A	199	LEU	0	0.022	0.016	9.407	-0.863	-0.863	0.000	0.000	0.000	0.000
57	A	200	LEU	0	-0.054	-0.020	10.236	-0.486	-0.486	0.000	0.000	0.000	0.000
58	A	201	ASN	0	-0.090	-0.049	6.449	-9.571	-9.571	0.000	0.000	0.000	0.000
59	A	202	PHE	0	-0.025	-0.018	5.156	-12.056	-12.056	0.000	0.000	0.000	0.000
60	A	203	PRO	0	0.019	0.014	7.492	5.156	5.156	0.000	0.000	0.000	0.000
61	A	204	LEU	0	0.039	0.031	10.679	0.105	0.105	0.000	0.000	0.000	0.000
62	A	205	ARG	1	0.852	0.900	12.794	33.577	33.577	0.000	0.000	0.000	0.000
63	A	206	VAL	-1	-0.899	-0.920	10.102	-41.751	-41.751	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:LYS)