FMO DATABASE

FMODB ID: 8QQKY

Calculation Name: 2PPX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PPX

Chain ID: A

ChEMBL ID:

UniProt ID: A9CIQ1

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-362654.966576
FMO2-HF: Nuclear repulsion	338114.741811
FMO2-HF: Total energy	-24540.224764
FMO2-MP2: Total energy	-24613.131873

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:30:MET)

Summations of interaction energy for fragment #1(A:30: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.
77.44	83.409	5.791	-3.148	-8.611	-0.016

Interaction energy analysis for fragmet #1(A:30:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.919

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	32	ARG	1	1.007	0.990	2.999	32.028	34.246	0.137	-1.132	-1.224	-0.009
4	A	33	ILE	0	0.068	0.051	5.234	1.169	1.339	-0.001	-0.009	-0.160	0.000
5	A	34	LYS	1	0.949	0.987	2.606	40.163	40.980	3.294	-0.830	-3.281	0.003
6	A	35	ILE	0	-0.053	-0.029	2.271	0.332	1.801	2.213	-0.849	-2.833	-0.008
7	A	36	ILE	0	0.027	0.021	4.560	2.929	3.059	0.003	-0.028	-0.104	0.000
9	A	38	ARG	1	0.893	0.944	2.960	32.402	33.460	0.146	-0.298	-0.906	-0.002
34	A	63	GLN	0	-0.076	-0.047	5.074	-3.289	-3.182	-0.001	-0.002	-0.103	0.000
8	A	37	ARG	1	0.791	0.851	7.709	26.564	26.564	0.000	0.000	0.000	0.000
10	A	39	ALA	0	-0.012	0.000	7.662	1.521	1.521	0.000	0.000	0.000	0.000
11	A	40	LEU	0	0.016	0.011	9.805	1.416	1.416	0.000	0.000	0.000	0.000
12	A	41	LYS	1	0.893	0.949	11.016	17.391	17.391	0.000	0.000	0.000	0.000
13	A	42	LEU	0	0.033	0.041	11.501	0.978	0.978	0.000	0.000	0.000	0.000
14	A	43	THR	0	0.004	-0.033	11.194	-1.654	-1.654	0.000	0.000	0.000	0.000
15	A	44	GLN	0	-0.056	-0.037	9.468	1.013	1.013	0.000	0.000	0.000	0.000
16	A	45	GLU	-1	-0.775	-0.891	12.783	-16.707	-16.707	0.000	0.000	0.000	0.000
17	A	46	GLU	-1	-0.793	-0.868	15.540	-15.191	-15.191	0.000	0.000	0.000	0.000
18	A	47	PHE	0	-0.013	-0.011	11.288	0.001	0.001	0.000	0.000	0.000	0.000
19	A	48	SER	0	-0.075	-0.056	14.566	0.427	0.427	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.025	0.007	16.246	0.442	0.442	0.000	0.000	0.000	0.000
21	A	50	ARG	1	0.911	0.963	16.902	15.287	15.287	0.000	0.000	0.000	0.000
22	A	51	TYR	0	0.006	-0.028	14.488	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	52	HIS	0	0.011	0.024	17.602	0.119	0.119	0.000	0.000	0.000	0.000
24	A	53	ILE	0	0.001	0.022	13.159	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	54	PRO	0	0.041	0.024	16.494	-0.262	-0.262	0.000	0.000	0.000	0.000
26	A	55	LEU	0	0.043	0.017	14.661	-0.997	-0.997	0.000	0.000	0.000	0.000
27	A	56	GLY	0	0.001	0.005	14.609	-0.884	-0.884	0.000	0.000	0.000	0.000
28	A	57	THR	0	0.083	0.029	14.125	-0.671	-0.671	0.000	0.000	0.000	0.000
29	A	58	LEU	0	-0.034	0.003	10.296	-1.814	-1.814	0.000	0.000	0.000	0.000
30	A	59	ARG	1	0.857	0.899	9.905	15.234	15.234	0.000	0.000	0.000	0.000
31	A	60	ASP	-1	-0.834	-0.910	9.751	-21.755	-21.755	0.000	0.000	0.000	0.000
32	A	61	TRP	0	0.026	0.010	9.074	-2.480	-2.480	0.000	0.000	0.000	0.000
33	A	62	GLU	-1	-0.827	-0.887	5.487	-34.474	-34.474	0.000	0.000	0.000	0.000
35	A	64	GLY	0	0.003	0.018	7.410	0.255	0.255	0.000	0.000	0.000	0.000
36	A	65	ARG	1	0.836	0.910	7.892	22.690	22.690	0.000	0.000	0.000	0.000
37	A	66	SER	0	0.018	0.009	11.013	1.359	1.359	0.000	0.000	0.000	0.000
38	A	67	GLU	-1	-0.937	-0.969	9.469	-32.093	-32.093	0.000	0.000	0.000	0.000
39	A	68	PRO	0	-0.039	-0.004	10.339	1.837	1.837	0.000	0.000	0.000	0.000
40	A	69	ASP	-1	-0.781	-0.893	13.414	-17.472	-17.472	0.000	0.000	0.000	0.000
41	A	70	GLN	0	-0.028	-0.021	15.995	-1.091	-1.091	0.000	0.000	0.000	0.000
42	A	71	PRO	0	0.041	0.014	17.699	-0.464	-0.464	0.000	0.000	0.000	0.000
43	A	72	ALA	0	0.055	0.036	14.608	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	73	ARG	1	0.863	0.915	12.202	20.521	20.521	0.000	0.000	0.000	0.000
45	A	74	ALA	0	-0.025	-0.006	13.914	-0.720	-0.720	0.000	0.000	0.000	0.000
46	A	75	TYR	0	0.011	-0.018	16.436	-0.178	-0.178	0.000	0.000	0.000	0.000
47	A	76	LEU	0	0.001	-0.012	9.952	-0.531	-0.531	0.000	0.000	0.000	0.000
48	A	77	LYS	1	0.913	0.961	12.477	17.733	17.733	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.003	0.002	14.121	0.256	0.256	0.000	0.000	0.000	0.000
50	A	79	ILE	0	0.008	0.013	13.126	0.041	0.041	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.065	-0.041	11.375	-0.180	-0.180	0.000	0.000	0.000	0.000
52	A	81	VAL	0	-0.080	-0.031	13.114	0.046	0.046	0.000	0.000	0.000	0.000
53	A	82	ASP	-1	-0.808	-0.898	16.629	-13.200	-13.200	0.000	0.000	0.000	0.000
54	A	83	PRO	0	0.012	0.018	14.841	0.193	0.193	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.917	-0.950	17.017	-13.966	-13.966	0.000	0.000	0.000	0.000
56	A	85	GLY	0	0.023	0.013	20.565	0.498	0.498	0.000	0.000	0.000	0.000
57	A	86	THR	0	-0.055	-0.049	18.093	0.352	0.352	0.000	0.000	0.000	0.000
58	A	87	ALA	0	-0.020	-0.021	19.192	0.143	0.143	0.000	0.000	0.000	0.000
59	A	88	ALA	0	-0.075	-0.034	20.898	0.373	0.373	0.000	0.000	0.000	0.000
60	A	89	ALA	0	-0.002	-0.004	23.766	0.390	0.390	0.000	0.000	0.000	0.000
61	A	90	LEU	0	-0.088	-0.032	20.244	0.112	0.112	0.000	0.000	0.000	0.000
62	A	91	ARG	0	-0.003	0.026	22.286	1.825	1.825	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:MET)