FMO DATABASE

FMODB ID: 5G63Z

Calculation Name: 1IYF-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IYF

Chain ID: A

ChEMBL ID:

UniProt ID: O60260

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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-517217.791135
FMO2-HF: Nuclear repulsion	486510.236683
FMO2-HF: Total energy	-30707.554452
FMO2-MP2: Total energy	-30798.040853

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.
-93.035	-85.606	9.696	-5.749	-11.373	-0.059

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 : 0.829 / 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	3	VAL	0	0.020	0.012	3.854	5.464	7.035	-0.019	-0.670	-0.882	-0.001
16	A	16	GLU	-1	-0.921	-0.958	4.170	-50.739	-50.407	-0.001	-0.046	-0.284	0.000
17	A	17	VAL	0	-0.025	-0.033	2.010	-6.464	-5.408	4.849	-2.759	-3.145	-0.004
18	A	18	ASP	-1	-0.807	-0.914	2.229	-61.026	-59.374	4.633	-0.943	-5.341	-0.042
19	A	19	SER	0	-0.020	-0.030	3.690	6.561	6.675	0.016	0.022	-0.152	0.000
57	A	57	GLN	0	0.031	-0.016	4.046	-1.844	-1.319	0.006	-0.123	-0.407	-0.001
63	A	63	GLN	0	-0.035	-0.018	3.325	-11.869	-11.460	0.009	-0.072	-0.346	0.000
64	A	64	GLN	0	-0.022	-0.001	2.981	-15.139	-13.369	0.203	-1.158	-0.816	-0.011
4	A	4	PHE	0	-0.021	-0.008	6.586	2.775	2.775	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.035	0.017	10.239	0.829	0.829	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.939	0.964	11.618	22.618	22.618	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.006	0.001	15.245	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.007	0.005	18.136	0.189	0.189	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.003	-0.020	20.973	0.848	0.848	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	0.019	21.104	-0.710	-0.710	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.014	-0.021	19.691	-0.261	-0.261	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.005	-0.005	16.016	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.031	0.011	12.517	0.808	0.808	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.025	0.019	10.627	-1.137	-1.137	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.004	-0.017	6.361	2.109	2.109	0.000	0.000	0.000	0.000
20	A	20	ASP	0	0.007	-0.006	6.985	2.253	2.253	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.055	0.035	5.935	4.273	4.273	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.070	0.018	8.252	2.354	2.354	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.019	-0.011	11.375	-0.550	-0.550	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.058	0.021	13.233	0.184	0.184	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.034	0.026	7.628	-0.456	-0.456	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.061	-0.009	8.838	-0.739	-0.739	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.801	0.920	9.931	16.283	16.283	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.834	-0.924	9.836	-20.744	-20.744	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.028	-0.007	5.793	0.728	0.728	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.007	0.001	8.783	0.686	0.686	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.021	-0.015	11.674	0.880	0.880	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.904	0.953	10.107	23.501	23.501	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.907	0.951	9.589	24.815	24.815	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.011	0.001	13.185	0.818	0.818	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.010	0.017	16.090	0.947	0.947	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.069	-0.028	17.336	1.024	1.024	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.067	-0.028	18.626	0.065	0.065	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.113	0.055	15.206	-0.673	-0.673	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.875	-0.966	15.962	-15.769	-15.769	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.035	-0.013	17.315	0.528	0.528	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.013	0.007	19.494	0.601	0.601	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.869	0.924	18.417	13.233	13.233	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.017	0.006	12.440	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.013	0.017	15.061	0.424	0.424	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.067	0.036	10.174	-1.294	-1.294	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.008	0.005	12.788	1.470	1.470	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.005	0.008	14.714	0.720	0.720	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.838	0.927	13.730	19.751	19.751	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.837	-0.937	15.634	-15.212	-15.212	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.029	-0.020	14.593	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.889	0.928	14.335	16.577	16.577	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.006	-0.019	13.020	-1.962	-1.962	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.801	-0.900	12.140	-21.013	-21.013	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.056	-0.022	13.776	0.055	0.055	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.038	-0.031	12.228	0.708	0.708	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.002	0.021	8.656	-1.446	-1.446	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.058	-0.027	7.314	0.346	0.346	0.000	0.000	0.000	0.000
59	A	59	CYS	-1	-0.912	-0.908	10.684	-18.929	-18.929	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.888	-0.950	11.250	-20.855	-20.855	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.074	-0.029	5.714	-0.459	-0.459	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.836	-0.919	7.033	-33.456	-33.456	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.034	0.015	5.446	4.669	4.669	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.068	-0.044	7.568	0.248	0.248	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.004	-0.001	8.482	1.324	1.324	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.005	-0.006	11.343	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.031	-0.006	11.581	0.634	0.634	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.018	-0.007	15.618	0.858	0.858	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.085	0.036	15.924	1.325	1.325	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.919	0.952	18.759	13.035	13.035	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.025	0.019	20.868	-0.432	-0.432	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.041	0.039	19.582	0.263	0.263	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.813	0.879	23.405	11.804	11.804	0.000	0.000	0.000	0.000
76	A	76	LYS	0	0.095	0.069	25.586	1.252	1.252	0.000	0.000	0.000	0.000

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