FMO DATABASE

FMODB ID: N6GGQ

Calculation Name: 1HCD-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HCD

Chain ID: A

ChEMBL ID:

UniProt ID: P13231

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	118
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-981158.922304
FMO2-HF: Nuclear repulsion	934356.251155
FMO2-HF: Total energy	-46802.671149
FMO2-MP2: Total energy	-46941.684979

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.
-34.617	-30.239	0.283	-2.22	-2.44	-0.011

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 : 0.865 / q_NPA : 0.921

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	ASN	0	-0.004	-0.012	3.858	0.835	3.083	-0.026	-1.202	-1.020	-0.002
36	A	36	VAL	0	-0.058	-0.028	2.364	0.585	1.501	0.305	-0.431	-0.791	-0.005
37	A	37	GLU	-1	-0.845	-0.901	3.477	-56.006	-55.046	0.006	-0.570	-0.395	-0.004
38	A	38	ASN	0	-0.049	-0.051	4.543	-6.595	-6.439	-0.001	-0.009	-0.146	0.000
43	A	43	VAL	0	0.015	0.016	4.216	-2.851	-2.753	-0.001	-0.008	-0.088	0.000
4	A	4	ARG	1	0.937	0.984	7.185	25.705	25.705	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.059	0.047	10.230	1.154	1.154	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.024	0.016	6.577	-1.440	-1.440	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.853	0.926	11.957	20.361	20.361	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.001	-0.004	15.130	-0.412	-0.412	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.082	0.039	17.767	0.833	0.833	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.004	-0.020	19.474	-0.963	-0.963	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.001	0.020	20.724	0.207	0.207	0.000	0.000	0.000	0.000
12	A	12	HIS	1	0.877	0.947	19.800	15.364	15.364	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.007	-0.013	14.762	-0.531	-0.531	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.052	-0.020	13.772	1.014	1.014	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.023	-0.024	14.009	-2.132	-2.132	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.010	-0.001	15.786	0.906	0.906	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.887	-0.946	17.418	-14.093	-14.093	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.026	0.023	21.134	0.536	0.536	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.958	-0.973	21.661	-12.814	-12.814	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.063	-0.037	22.216	0.174	0.174	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.002	0.000	16.985	-0.764	-0.764	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.916	0.964	18.961	14.052	14.052	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.035	-0.023	18.502	-1.043	-1.043	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.023	0.015	17.535	0.964	0.964	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.036	0.023	19.526	-1.243	-1.243	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.014	0.011	19.355	0.160	0.160	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.069	-0.046	20.212	0.284	0.284	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.022	0.023	23.680	0.412	0.412	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.904	-0.953	23.304	-12.627	-12.627	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.052	-0.024	18.513	-1.064	-1.064	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.070	0.035	15.842	0.493	0.493	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.006	-0.008	16.508	-1.067	-1.067	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.021	0.006	11.732	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.016	-0.005	9.798	1.189	1.189	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.006	0.005	6.659	-1.863	-1.863	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.016	-0.015	6.979	3.483	3.483	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.003	0.005	10.479	0.772	0.772	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.006	-0.004	10.629	-1.364	-1.364	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.850	0.933	9.152	21.430	21.430	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	0.005	7.015	4.779	4.779	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.008	0.005	7.091	-4.291	-4.291	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.949	0.977	8.960	31.968	31.968	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.003	-0.026	10.694	-2.183	-2.183	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.012	0.018	13.288	0.245	0.245	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.015	-0.017	15.380	0.872	0.872	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.050	0.040	16.665	0.487	0.487	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.893	0.947	16.438	15.533	15.533	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.008	0.014	12.071	-1.307	-1.307	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.025	0.016	12.036	1.382	1.382	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.034	-0.026	14.616	0.383	0.383	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.011	0.011	17.216	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.010	0.019	20.322	0.104	0.104	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.846	-0.927	24.016	-11.466	-11.466	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.042	0.006	25.271	-0.230	-0.230	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.902	0.950	24.696	10.407	10.407	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.053	-0.006	24.670	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.032	0.004	18.573	-0.379	-0.379	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.002	-0.005	20.003	0.497	0.497	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.002	-0.009	16.490	-0.908	-0.908	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.007	0.020	17.916	1.170	1.170	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.020	-0.027	18.063	-0.306	-0.306	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.001	0.012	15.324	-1.184	-1.184	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.004	15.213	1.087	1.087	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.027	0.008	14.098	-2.086	-2.086	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.037	0.005	15.438	1.263	1.263	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.840	-0.911	15.114	-20.311	-20.311	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.035	-0.016	16.202	0.466	0.466	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.020	0.004	15.905	0.532	0.532	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.073	-0.022	10.812	-0.958	-0.958	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.009	-0.014	10.122	1.630	1.630	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.038	0.016	9.789	-3.498	-3.498	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.025	-0.023	5.575	1.664	1.664	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.843	-0.897	6.937	-38.181	-38.181	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.798	0.873	5.056	44.422	44.422	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.016	0.006	9.386	1.177	1.177	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.042	0.025	13.208	0.953	0.953	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.020	-0.016	13.160	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.867	0.942	12.873	19.485	19.485	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.029	0.025	7.476	-1.668	-1.668	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.007	-0.007	10.252	3.584	3.584	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.029	0.023	9.740	-2.373	-2.373	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.834	0.914	11.933	20.576	20.576	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.050	0.031	13.716	-1.392	-1.392	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.053	0.042	16.325	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.024	-0.032	19.619	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.012	0.015	19.502	-0.275	-0.275	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.035	0.028	18.225	-0.580	-0.580	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.002	-0.013	15.020	-1.702	-1.702	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.016	-0.014	13.990	1.101	1.101	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.052	-0.053	16.314	-0.227	-0.227	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.036	-0.005	18.388	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.866	-0.915	20.057	-12.916	-12.916	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.004	-0.008	22.365	0.334	0.334	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.022	-0.019	23.660	-0.301	-0.301	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.006	0.018	26.053	0.305	0.305	0.000	0.000	0.000	0.000
100	A	100	HIS	1	0.814	0.911	23.804	12.785	12.785	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.055	0.027	17.981	-0.370	-0.370	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.042	-0.041	20.476	0.954	0.954	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.019	0.000	19.087	-0.735	-0.735	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.921	0.962	20.627	14.120	14.120	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.892	-0.937	20.915	-12.710	-12.710	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.012	0.000	21.905	-0.267	-0.267	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.001	-0.011	15.080	0.063	0.063	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.841	-0.936	19.636	-13.074	-13.074	0.000	0.000	0.000	0.000
109	A	109	HIS	1	0.820	0.908	19.156	13.793	13.793	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.860	-0.926	19.199	-13.790	-13.790	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.016	17.177	0.257	0.257	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.064	-0.011	14.574	-0.575	-0.575	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.013	0.003	12.289	0.937	0.937	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.862	-0.935	12.552	-18.919	-18.919	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.833	-0.916	6.319	-41.745	-41.745	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.035	-0.008	9.789	1.393	1.393	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.001	-0.014	5.865	-2.946	-2.946	0.000	0.000	0.000	0.000
118	A	118	ILE	-1	-0.918	-0.954	7.141	-22.658	-22.658	0.000	0.000	0.000	0.000

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