FMO DATABASE

FMODB ID: 741RK

Calculation Name: 1Q1H-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Q1H

Chain ID: A

ChEMBL ID:

UniProt ID: Q980M5

Base Structure: X-ray

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	88
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-636420.768417
FMO2-HF: Nuclear repulsion	600561.199938
FMO2-HF: Total energy	-35859.568479
FMO2-MP2: Total energy	-35965.150806

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.
-175.358	-169.46	9.328	-5.163	-10.063	-0.035

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 : 0.898 / q_NPA : 0.936

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	3	ASN	0	0.046	0.016	3.659	3.340	4.829	0.004	-0.485	-1.008	-0.001
4	A	4	ALA	0	0.005	0.003	2.057	4.718	3.392	5.073	-1.342	-2.405	-0.002
5	A	5	GLU	-1	-0.806	-0.886	3.500	-23.901	-23.272	0.007	-0.057	-0.578	0.000
6	A	6	ASP	-1	-0.886	-0.940	5.105	-23.935	-23.878	-0.001	-0.006	-0.050	0.000
84	A	84	ILE	0	0.005	-0.006	2.263	-1.793	-1.121	2.041	-0.487	-2.227	0.000
85	A	85	ASP	-1	-0.911	-0.964	3.578	-47.639	-46.641	0.037	-0.437	-0.598	-0.003
86	A	86	GLN	0	-0.069	-0.035	4.577	0.908	0.951	-0.001	-0.002	-0.040	0.000
87	A	87	ILE	0	-0.033	-0.003	4.270	2.361	2.453	-0.001	-0.005	-0.086	0.000
88	A	88	ASN	-1	-1.015	-0.999	2.509	-63.722	-60.478	2.169	-2.342	-3.071	-0.029
7	A	7	LEU	0	-0.060	-0.034	6.707	2.498	2.498	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.022	0.011	6.666	2.117	2.117	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.044	0.014	8.600	2.664	2.664	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.068	-0.033	10.892	2.705	2.705	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.020	-0.016	9.986	1.461	1.461	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.044	0.032	12.818	1.183	1.183	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.974	0.979	14.565	18.449	18.449	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.094	-0.040	16.526	0.865	0.865	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.029	-0.007	15.621	0.436	0.436	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.042	-0.009	17.078	0.720	0.720	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.005	0.006	20.258	0.214	0.214	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.908	-0.964	19.600	-14.408	-14.408	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.905	-0.955	19.604	-12.186	-12.186	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.015	16.911	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.009	-0.008	14.362	-0.792	-0.792	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.914	-0.950	15.157	-14.652	-14.652	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.032	-0.029	16.221	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.020	-0.012	10.614	-0.350	-0.350	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.737	0.843	9.202	20.652	20.652	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.052	0.028	11.807	-0.781	-0.781	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.017	-0.013	11.264	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.035	-0.020	6.117	-1.167	-1.167	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.856	-0.904	8.595	-20.199	-20.199	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.791	0.878	11.166	14.958	14.958	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.020	0.022	8.135	0.225	0.225	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.097	-0.061	9.000	-0.488	-0.488	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.861	-0.916	11.521	-15.166	-15.166	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.015	0.015	13.879	0.364	0.364	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.031	0.025	16.586	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.792	-0.909	19.841	-11.267	-11.267	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.951	-0.986	21.620	-10.241	-10.241	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.834	-0.916	18.806	-13.498	-13.498	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.017	0.008	16.871	0.066	0.066	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.004	0.006	19.824	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.092	-0.051	23.516	0.143	0.143	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.018	-0.022	19.326	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.025	0.023	18.703	-0.331	-0.331	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.085	-0.025	22.429	0.068	0.068	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.035	0.029	21.895	0.241	0.241	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.925	0.950	26.421	8.995	8.995	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.103	0.046	24.988	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.024	-0.016	25.452	-0.292	-0.292	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.908	-0.950	25.457	-11.191	-11.191	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.049	0.035	20.513	-0.292	-0.292	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.910	0.942	21.322	9.966	9.966	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.901	0.961	22.545	9.671	9.671	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.892	0.951	19.768	11.935	11.935	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.004	0.003	16.546	-0.469	-0.469	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.024	-0.002	18.206	-0.661	-0.661	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.004	0.010	20.211	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.018	-0.007	13.849	-0.437	-0.437	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.997	-0.992	15.542	-14.403	-14.403	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.894	-0.923	17.003	-12.792	-12.792	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.088	-0.059	16.445	-0.418	-0.418	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.001	0.019	14.119	-0.769	-0.769	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.042	-0.030	10.745	-1.771	-1.771	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.037	-0.028	10.672	-1.244	-1.244	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.018	-0.001	12.343	1.039	1.039	0.000	0.000	0.000	0.000
65	A	65	TYR	-1	-0.953	-0.991	14.224	-12.691	-12.691	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.846	0.922	16.832	13.805	13.805	0.000	0.000	0.000	0.000
67	A	67	LYS	0	-0.001	0.009	19.087	0.221	0.221	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.093	-0.065	22.176	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.890	0.961	24.149	8.832	8.832	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.786	-0.894	26.815	-9.945	-9.945	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.816	0.897	27.450	9.979	9.979	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.846	-0.900	32.197	-8.438	-8.438	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.021	-0.028	29.874	0.063	0.063	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.031	-0.027	30.919	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.021	0.001	28.049	0.281	0.281	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.034	-0.020	27.226	-0.168	-0.168	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.021	0.015	22.520	0.068	0.068	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.040	0.025	20.803	0.176	0.176	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.032	-0.018	17.029	0.119	0.119	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.045	0.013	15.275	-0.284	-0.284	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.981	0.977	8.056	22.677	22.677	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.048	0.024	6.858	0.383	0.383	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.010	0.019	7.560	-1.242	-1.242	0.000	0.000	0.000	0.000

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