FMO DATABASE

FMODB ID: G4QR1

Calculation Name: 2PP6-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PP6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQ92

Base Structure: X-ray

Registration Date: 2025-10-12

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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-655933.985067
FMO2-HF: Nuclear repulsion	617960.789562
FMO2-HF: Total energy	-37973.195505
FMO2-MP2: Total energy	-38081.656415

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
39.341	41.272	0.007	-0.765	-1.171	-0.001

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.926

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	0	ALA	0	0.085	0.050	3.828	1.126	2.560	0.006	-0.625	-0.813	-0.001
4	A	1	MET	0	-0.008	0.009	3.624	6.381	6.878	0.001	-0.140	-0.358	0.000
5	A	2	ALA	0	0.005	0.003	4.984	7.624	7.624	0.000	0.000	0.000	0.000
6	A	3	ASP	-1	-0.809	-0.916	6.852	-32.053	-32.053	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.035	-0.008	8.298	4.225	4.225	0.000	0.000	0.000	0.000
8	A	5	PHE	0	0.004	-0.028	8.522	2.901	2.901	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.871	-0.921	10.777	-19.065	-19.065	0.000	0.000	0.000	0.000
10	A	7	GLY	0	0.015	0.001	12.696	2.062	2.062	0.000	0.000	0.000	0.000
11	A	8	MET	0	-0.079	-0.041	13.398	0.954	0.954	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.979	0.989	12.625	23.470	23.470	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.972	0.984	15.615	19.724	19.724	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.924	0.966	15.016	19.814	19.814	0.000	0.000	0.000	0.000
15	A	12	MET	0	-0.030	-0.013	18.135	0.342	0.342	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.804	-0.899	20.880	-14.029	-14.029	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.010	-0.004	22.699	0.645	0.645	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.007	0.006	24.074	0.534	0.534	0.000	0.000	0.000	0.000
19	A	16	ILE	0	-0.024	-0.011	23.924	0.470	0.470	0.000	0.000	0.000	0.000
20	A	17	ALA	0	-0.021	-0.016	26.976	0.468	0.468	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.929	-0.965	28.526	-9.884	-9.884	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.892	0.951	29.061	10.788	10.788	0.000	0.000	0.000	0.000
23	A	20	PHE	0	-0.038	-0.022	29.183	0.243	0.243	0.000	0.000	0.000	0.000
24	A	21	GLY	0	-0.010	0.001	32.415	0.126	0.126	0.000	0.000	0.000	0.000
25	A	22	MET	0	-0.035	-0.011	33.243	0.329	0.329	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.864	0.926	35.968	7.903	7.903	0.000	0.000	0.000	0.000
27	A	24	VAL	0	0.015	-0.001	37.162	0.211	0.211	0.000	0.000	0.000	0.000
28	A	25	ASN	0	-0.046	-0.022	38.163	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	26	ILE	0	0.028	0.001	35.152	0.063	0.063	0.000	0.000	0.000	0.000
30	A	27	ASN	0	-0.052	-0.029	39.151	0.086	0.086	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.037	0.031	41.336	0.009	0.009	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.051	-0.019	35.926	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	30	ASP	-1	-0.823	-0.890	38.174	-7.974	-7.974	0.000	0.000	0.000	0.000
34	A	31	CYS	0	-0.094	-0.039	33.238	-0.300	-0.300	0.000	0.000	0.000	0.000
35	A	32	ILE	0	0.051	0.026	31.322	0.233	0.233	0.000	0.000	0.000	0.000
36	A	33	VAL	0	-0.013	-0.010	31.872	-0.368	-0.368	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.012	0.017	29.709	0.153	0.153	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.775	-0.869	32.645	-8.207	-8.207	0.000	0.000	0.000	0.000
39	A	36	SER	0	0.001	-0.042	32.055	-0.351	-0.351	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.797	-0.887	32.433	-8.792	-8.792	0.000	0.000	0.000	0.000
41	A	38	PHE	0	-0.061	-0.029	31.548	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.090	-0.041	26.394	-0.461	-0.461	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.020	0.001	29.446	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	41	GLU	-1	-0.803	-0.894	31.242	-8.611	-8.611	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.071	-0.036	31.489	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	43	GLY	0	0.057	0.022	35.016	0.181	0.181	0.000	0.000	0.000	0.000
47	A	44	PRO	0	-0.080	-0.043	36.573	0.176	0.176	0.000	0.000	0.000	0.000
48	A	45	VAL	0	-0.038	-0.021	37.856	-0.140	-0.140	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.836	-0.906	40.736	-6.730	-6.730	0.000	0.000	0.000	0.000
50	A	47	GLY	0	-0.041	-0.026	43.464	-0.132	-0.132	0.000	0.000	0.000	0.000
51	A	48	ASN	0	-0.085	-0.058	45.201	0.061	0.061	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.052	0.041	42.718	0.006	0.006	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.761	0.868	37.693	7.983	7.983	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.027	-0.020	34.419	-0.263	-0.263	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.013	0.030	34.196	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.011	-0.016	27.561	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	54	VAL	0	-0.018	-0.001	30.232	0.081	0.081	0.000	0.000	0.000	0.000
58	A	55	PHE	0	0.016	-0.012	24.849	-0.541	-0.541	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.031	0.006	27.042	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.018	0.003	26.736	0.065	0.065	0.000	0.000	0.000	0.000
61	A	58	ASN	0	-0.045	-0.030	27.626	-0.245	-0.245	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.033	0.019	30.677	0.340	0.340	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.032	-0.020	29.986	-0.346	-0.346	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.013	0.021	31.455	0.259	0.259	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.900	0.927	33.807	8.706	8.706	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.934	0.959	36.521	8.356	8.356	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.015	0.009	39.000	0.052	0.052	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.831	-0.904	37.905	-8.161	-8.161	0.000	0.000	0.000	0.000
69	A	66	ARG	1	0.912	0.962	41.166	6.753	6.753	0.000	0.000	0.000	0.000
70	A	67	VAL	0	-0.030	-0.035	39.067	-0.195	-0.195	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.011	0.017	41.895	0.147	0.147	0.000	0.000	0.000	0.000
72	A	69	LEU	0	0.010	-0.011	39.578	-0.223	-0.223	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.861	0.901	39.818	7.973	7.973	0.000	0.000	0.000	0.000
74	A	71	GLY	0	-0.004	0.005	44.693	0.131	0.131	0.000	0.000	0.000	0.000
75	A	72	SER	0	0.014	0.029	46.483	0.196	0.196	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.881	-0.944	45.820	-6.846	-6.846	0.000	0.000	0.000	0.000
77	A	74	PHE	0	0.045	0.030	42.918	0.031	0.031	0.000	0.000	0.000	0.000
78	A	75	THR	0	0.003	-0.021	43.405	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.047	-0.012	37.000	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	77	THR	0	0.033	0.017	40.181	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.870	0.922	36.103	8.038	8.038	0.000	0.000	0.000	0.000
82	A	79	ILE	0	-0.018	0.009	31.310	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.937	0.980	30.563	9.120	9.120	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.917	0.951	24.937	11.315	11.315	0.000	0.000	0.000	0.000
85	A	82	PHE	0	0.069	0.046	24.975	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	83	ASN	0	0.005	-0.010	20.358	0.173	0.173	0.000	0.000	0.000	0.000
87	A	84	GLY	0	0.013	0.007	21.676	-0.381	-0.381	0.000	0.000	0.000	0.000
88	A	85	LYS	1	0.819	0.917	21.958	14.123	14.123	0.000	0.000	0.000	0.000
89	A	86	PRO	0	-0.015	-0.011	25.724	0.081	0.081	0.000	0.000	0.000	0.000
90	A	87	GLN	0	0.033	0.017	29.298	0.064	0.064	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.035	-0.024	31.200	0.055	0.055	0.000	0.000	0.000	0.000
92	A	89	THR	0	-0.008	-0.011	34.944	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.043	-0.023	37.848	0.016	0.016	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.869	-0.934	40.723	-7.334	-7.334	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.860	-0.928	44.416	-6.882	-6.882	0.000	0.000	0.000	0.000
96	A	93	ASN	-1	-0.957	-0.947	47.461	-6.352	-6.352	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)