FMO DATABASE

FMODB ID: 5G45Z

Calculation Name: 1AFP-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AFP

Chain ID: A

ChEMBL ID:

UniProt ID: P17737

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	51
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-263977.508899
FMO2-HF: Nuclear repulsion	241836.754216
FMO2-HF: Total energy	-22140.754683
FMO2-MP2: Total energy	-22198.816493

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:ALA)

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

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.
101.262	103.111	13.91	-7.456	-8.302	-0.093

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.900

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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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	TYR	0	-0.001	0.017	3.206	7.198	8.711	0.015	-0.566	-0.962	0.001
19	A	19	GLN	0	0.020	0.018	4.145	4.037	4.128	-0.001	-0.011	-0.078	0.000
44	A	44	SER	0	0.001	-0.008	2.192	-13.928	-12.058	3.315	-2.316	-2.869	-0.035
45	A	45	TYR	0	0.012	-0.008	1.934	-22.560	-24.185	10.581	-4.563	-4.393	-0.059
4	A	4	ASN	0	0.026	-0.020	6.515	4.057	4.057	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.009	-0.005	9.948	0.829	0.829	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.945	0.967	13.579	16.428	16.428	0.000	0.000	0.000	0.000
7	A	7	CYS	0	0.036	0.050	16.927	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.028	0.003	18.801	0.465	0.465	0.000	0.000	0.000	0.000
9	A	9	LYS	1	1.000	1.009	22.571	11.102	11.102	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.911	0.949	24.747	10.958	10.958	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.817	-0.918	24.288	-12.112	-12.112	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.033	-0.012	21.819	-0.184	-0.184	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.013	0.010	19.562	-0.522	-0.522	0.000	0.000	0.000	0.000
14	A	14	CYS	0	0.022	0.010	13.894	-0.230	-0.230	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.894	0.942	16.342	15.280	15.280	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.016	-0.004	9.625	0.467	0.467	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.942	0.999	11.609	20.009	20.009	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.036	-0.010	8.552	-2.359	-2.359	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.063	0.037	6.894	1.515	1.515	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.066	-0.055	9.775	2.115	2.115	0.000	0.000	0.000	0.000
22	A	22	LYS	1	1.040	1.020	11.426	22.875	22.875	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.016	-0.018	9.992	1.186	1.186	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.047	0.010	12.480	0.387	0.387	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.021	-0.004	14.432	-1.050	-1.050	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.041	-0.009	13.740	0.789	0.789	0.000	0.000	0.000	0.000
27	A	27	LYS	1	1.028	1.001	16.276	16.819	16.819	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.049	-0.057	17.416	-0.936	-0.936	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.012	-0.002	16.014	0.722	0.722	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.021	-0.005	17.162	-0.715	-0.715	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.943	0.970	18.949	15.798	15.798	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.939	0.994	19.835	11.798	11.798	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.079	-0.032	20.077	0.284	0.284	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.018	0.017	20.361	0.815	0.815	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.953	0.943	22.750	13.836	13.836	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.871	-0.947	22.654	-13.791	-13.791	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.034	0.012	21.004	0.199	0.199	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.019	-0.015	19.492	-0.562	-0.562	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.898	0.962	11.580	24.701	24.701	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.005	0.015	13.549	0.200	0.200	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.801	-0.893	8.114	-34.357	-34.357	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.011	0.012	6.457	2.013	2.013	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.732	-0.878	5.415	-49.657	-49.657	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.888	0.945	6.036	37.384	37.384	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.019	0.031	8.320	2.654	2.654	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.928	0.969	9.741	24.433	24.433	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.048	-0.033	10.832	-1.367	-1.367	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.060	-0.025	8.806	2.897	2.897	0.000	0.000	0.000	0.000
51	A	51	CYS	-1	-0.847	-0.908	12.617	-18.704	-18.704	0.000	0.000	0.000	0.000

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