FMO DATABASE

FMODB ID: 3GLQL

Calculation Name: 1PP2-R-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PP2

Chain ID: R

ChEMBL ID:

UniProt ID: P00624

Base Structure: X-ray

Registration Date: 2025-10-06

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-992808.935545
FMO2-HF: Nuclear repulsion	941656.546325
FMO2-HF: Total energy	-51152.38922
FMO2-MP2: Total energy	-51289.559379

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(R:1:SER)

Summations of interaction energy for fragment #1(R:1: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.
-270.687	-257.379	24.401	-17.93	-19.785	-0.181

Interaction energy analysis for fragmet #1(R:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.907

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	R	3	VAL	0	0.029	0.016	3.484	3.808	5.669	0.042	-0.831	-1.072	0.002
4	R	4	GLN	0	-0.022	0.003	2.048	-23.830	-20.736	6.462	-4.424	-5.133	-0.032
5	R	5	PHE	0	0.089	0.057	3.935	8.041	8.521	-0.001	-0.157	-0.323	0.000
59	R	69	LYS	1	0.986	1.000	2.641	11.978	14.716	0.603	-1.593	-1.749	-0.018
60	R	70	THR	0	-0.050	-0.045	2.576	-11.431	-9.267	2.118	-2.101	-2.183	-0.023
61	R	71	VAL	0	0.020	0.031	2.603	-7.906	-6.091	1.338	-1.376	-1.777	-0.018
62	R	72	SER	0	-0.008	-0.005	1.805	-47.049	-47.859	10.481	-5.081	-4.591	-0.065
63	R	73	TYR	0	-0.018	-0.045	2.232	1.981	3.384	3.358	-2.084	-2.676	-0.025
64	R	74	THR	0	-0.046	-0.028	5.197	0.867	0.875	-0.001	-0.001	-0.006	0.000
83	R	95	ILE	0	-0.021	-0.013	3.665	0.369	0.547	0.001	-0.049	-0.130	0.000
85	R	99	ASP	-1	-0.720	-0.809	3.616	-61.804	-61.427	0.000	-0.233	-0.145	-0.002
6	R	6	GLU	-1	-0.868	-0.957	5.496	-21.944	-21.944	0.000	0.000	0.000	0.000
7	R	7	THR	0	-0.066	-0.036	7.386	5.210	5.210	0.000	0.000	0.000	0.000
8	R	8	LEU	0	0.023	0.005	6.471	4.187	4.187	0.000	0.000	0.000	0.000
9	R	9	ILE	0	-0.032	-0.004	9.360	3.234	3.234	0.000	0.000	0.000	0.000
10	R	10	MET	0	-0.048	-0.026	11.645	2.658	2.658	0.000	0.000	0.000	0.000
11	R	11	LYS	1	0.817	0.907	11.967	22.817	22.817	0.000	0.000	0.000	0.000
12	R	12	ILE	0	-0.009	0.010	11.213	1.246	1.246	0.000	0.000	0.000	0.000
13	R	13	ALA	0	-0.014	-0.012	14.708	1.377	1.377	0.000	0.000	0.000	0.000
14	R	14	GLY	0	-0.003	0.013	16.318	1.116	1.116	0.000	0.000	0.000	0.000
15	R	16	ARG	1	0.892	0.949	16.312	15.880	15.880	0.000	0.000	0.000	0.000
16	R	17	SER	0	0.007	0.008	14.740	-1.244	-1.244	0.000	0.000	0.000	0.000
17	R	18	GLY	0	0.110	0.043	11.944	0.757	0.757	0.000	0.000	0.000	0.000
18	R	19	LEU	0	0.011	0.005	12.754	1.294	1.294	0.000	0.000	0.000	0.000
19	R	20	LEU	0	-0.022	-0.019	14.243	0.956	0.956	0.000	0.000	0.000	0.000
20	R	21	TRP	0	-0.027	0.014	16.854	1.268	1.268	0.000	0.000	0.000	0.000
21	R	22	TYR	0	0.054	0.018	14.129	0.685	0.685	0.000	0.000	0.000	0.000
22	R	23	SER	0	-0.066	-0.046	13.684	0.388	0.388	0.000	0.000	0.000	0.000
23	R	24	ALA	0	0.001	0.006	14.772	-0.002	-0.002	0.000	0.000	0.000	0.000
24	R	25	TYR	0	-0.048	-0.064	17.683	0.971	0.971	0.000	0.000	0.000	0.000
25	R	26	GLY	0	-0.002	-0.002	18.899	-0.555	-0.555	0.000	0.000	0.000	0.000
26	R	27	CYS	0	-0.067	-0.013	21.193	0.374	0.374	0.000	0.000	0.000	0.000
27	R	28	TYR	0	-0.054	-0.078	16.869	-0.505	-0.505	0.000	0.000	0.000	0.000
28	R	29	CYS	0	-0.081	-0.010	14.034	-2.300	-2.300	0.000	0.000	0.000	0.000
29	R	30	GLY	0	0.030	0.032	13.958	-1.074	-1.074	0.000	0.000	0.000	0.000
30	R	31	TRP	0	-0.098	-0.055	14.099	-1.039	-1.039	0.000	0.000	0.000	0.000
31	R	32	GLY	0	0.096	0.065	15.923	-0.402	-0.402	0.000	0.000	0.000	0.000
32	R	33	GLY	0	0.008	-0.002	17.180	0.727	0.727	0.000	0.000	0.000	0.000
33	R	34	HIS	1	0.804	0.888	18.885	14.901	14.901	0.000	0.000	0.000	0.000
34	R	35	GLY	0	0.105	0.058	21.968	-0.411	-0.411	0.000	0.000	0.000	0.000
35	R	36	LEU	0	-0.024	-0.005	23.915	-0.336	-0.336	0.000	0.000	0.000	0.000
36	R	37	PRO	0	-0.048	-0.026	21.405	-0.016	-0.016	0.000	0.000	0.000	0.000
37	R	38	GLN	0	-0.040	-0.024	23.273	0.779	0.779	0.000	0.000	0.000	0.000
38	R	39	ASP	-1	-0.795	-0.868	22.701	-13.207	-13.207	0.000	0.000	0.000	0.000
39	R	40	ALA	0	0.017	0.003	22.720	-0.417	-0.417	0.000	0.000	0.000	0.000
40	R	41	THR	0	0.009	0.005	18.408	-0.813	-0.813	0.000	0.000	0.000	0.000
41	R	42	ASP	-1	-0.725	-0.867	18.029	-16.231	-16.231	0.000	0.000	0.000	0.000
42	R	43	ARG	1	0.795	0.894	18.619	13.060	13.060	0.000	0.000	0.000	0.000
43	R	44	CYS	0	-0.052	-0.007	15.049	1.327	1.327	0.000	0.000	0.000	0.000
44	R	46	PHE	0	0.038	0.029	14.582	-1.043	-1.043	0.000	0.000	0.000	0.000
45	R	47	VAL	0	0.008	-0.009	15.087	-0.366	-0.366	0.000	0.000	0.000	0.000
46	R	48	HIS	0	-0.074	-0.034	7.193	2.361	2.361	0.000	0.000	0.000	0.000
47	R	49	ASP	-1	-0.892	-0.945	11.396	-24.891	-24.891	0.000	0.000	0.000	0.000
48	R	133	CYS	-1	-0.951	-0.961	12.871	-15.254	-15.254	0.000	0.000	0.000	0.000
49	R	51	CYS	0	-0.136	-0.037	7.673	3.265	3.265	0.000	0.000	0.000	0.000
50	R	52	TYR	0	-0.030	-0.063	5.188	-1.418	-1.418	0.000	0.000	0.000	0.000
51	R	53	GLY	0	0.002	0.008	10.381	0.069	0.069	0.000	0.000	0.000	0.000
52	R	54	LYS	1	0.867	0.936	13.440	19.175	19.175	0.000	0.000	0.000	0.000
53	R	55	ALA	0	-0.036	-0.011	10.186	0.489	0.489	0.000	0.000	0.000	0.000
54	R	56	THR	0	-0.029	-0.030	11.981	-0.341	-0.341	0.000	0.000	0.000	0.000
55	R	59	ASP	-1	-0.905	-0.935	13.063	-20.172	-20.172	0.000	0.000	0.000	0.000
56	R	61	CYS	0	-0.042	0.003	7.995	-2.721	-2.721	0.000	0.000	0.000	0.000
57	R	67	ASN	0	0.020	0.012	6.552	-1.764	-1.764	0.000	0.000	0.000	0.000
58	R	68	PRO	0	0.092	0.037	4.891	-7.489	-7.489	0.000	0.000	0.000	0.000
65	R	75	TYR	0	0.031	0.000	5.833	-1.280	-1.280	0.000	0.000	0.000	0.000
66	R	76	SER	0	-0.013	0.002	9.673	1.296	1.296	0.000	0.000	0.000	0.000
67	R	77	GLU	-1	-0.909	-0.957	13.400	-19.086	-19.086	0.000	0.000	0.000	0.000
68	R	78	GLU	-1	-0.902	-0.962	15.827	-14.415	-14.415	0.000	0.000	0.000	0.000
69	R	79	ASN	0	-0.082	-0.044	18.903	0.709	0.709	0.000	0.000	0.000	0.000
70	R	80	GLY	0	0.007	0.015	19.744	0.609	0.609	0.000	0.000	0.000	0.000
71	R	81	GLU	-1	-0.882	-0.926	16.357	-17.655	-17.655	0.000	0.000	0.000	0.000
72	R	82	ILE	0	-0.006	-0.001	10.466	-0.449	-0.449	0.000	0.000	0.000	0.000
73	R	83	ILE	0	0.002	0.002	13.603	-0.154	-0.154	0.000	0.000	0.000	0.000
74	R	84	CYS	0	-0.011	0.001	5.279	-2.423	-2.423	0.000	0.000	0.000	0.000
75	R	85	GLY	0	0.028	0.014	9.456	3.144	3.144	0.000	0.000	0.000	0.000
76	R	86	GLY	0	0.014	-0.005	8.312	-5.445	-5.445	0.000	0.000	0.000	0.000
77	R	88	ASP	-1	-0.932	-0.948	9.037	-27.024	-27.024	0.000	0.000	0.000	0.000
78	R	89	ASP	-1	-0.876	-0.936	9.012	-29.536	-29.536	0.000	0.000	0.000	0.000
79	R	90	PRO	0	0.012	-0.002	10.355	-1.753	-1.753	0.000	0.000	0.000	0.000
80	R	92	GLY	0	0.059	0.005	5.448	-3.424	-3.424	0.000	0.000	0.000	0.000
81	R	93	THR	0	-0.060	-0.038	5.930	-4.757	-4.757	0.000	0.000	0.000	0.000
82	R	94	GLN	0	-0.026	-0.014	8.646	0.113	0.113	0.000	0.000	0.000	0.000
84	R	97	GLU	-1	-0.841	-0.937	6.069	-22.123	-22.123	0.000	0.000	0.000	0.000
86	R	100	LYS	1	0.826	0.905	7.288	24.468	24.468	0.000	0.000	0.000	0.000
87	R	101	ALA	0	-0.003	-0.001	10.085	2.284	2.284	0.000	0.000	0.000	0.000
88	R	102	ALA	0	0.020	0.013	10.127	1.946	1.946	0.000	0.000	0.000	0.000
89	R	103	ALA	0	0.002	0.002	10.409	1.691	1.691	0.000	0.000	0.000	0.000
90	R	104	ILE	0	-0.002	-0.007	12.309	1.739	1.739	0.000	0.000	0.000	0.000
91	R	106	PHE	0	0.007	-0.010	11.831	1.068	1.068	0.000	0.000	0.000	0.000
92	R	107	ARG	1	0.836	0.896	16.495	17.196	17.196	0.000	0.000	0.000	0.000
93	R	108	ASP	-1	-0.847	-0.901	18.340	-14.487	-14.487	0.000	0.000	0.000	0.000
94	R	109	ASN	0	-0.041	-0.028	19.801	1.398	1.398	0.000	0.000	0.000	0.000
95	R	110	ILE	0	-0.023	-0.001	19.473	0.429	0.429	0.000	0.000	0.000	0.000
96	R	111	PRO	0	-0.054	-0.039	22.593	0.364	0.364	0.000	0.000	0.000	0.000
97	R	112	SER	0	-0.043	-0.014	24.100	0.499	0.499	0.000	0.000	0.000	0.000
98	R	113	TYR	0	-0.078	-0.048	19.627	0.205	0.205	0.000	0.000	0.000	0.000
99	R	114	ASP	-1	-0.798	-0.905	24.120	-10.505	-10.505	0.000	0.000	0.000	0.000
100	R	115	ASN	0	0.004	-0.016	25.474	-0.639	-0.639	0.000	0.000	0.000	0.000
101	R	116	LYS	1	0.819	0.925	26.647	10.604	10.604	0.000	0.000	0.000	0.000
102	R	117	TYR	0	0.022	0.005	24.002	0.311	0.311	0.000	0.000	0.000	0.000
103	R	118	TRP	0	-0.005	0.008	17.837	-0.758	-0.758	0.000	0.000	0.000	0.000
104	R	119	LEU	0	-0.047	-0.027	21.873	0.542	0.542	0.000	0.000	0.000	0.000
105	R	120	PHE	0	0.027	0.024	23.201	0.646	0.646	0.000	0.000	0.000	0.000
106	R	121	PRO	0	0.008	-0.003	24.059	-0.316	-0.316	0.000	0.000	0.000	0.000
107	R	122	PRO	0	0.085	0.031	22.827	0.205	0.205	0.000	0.000	0.000	0.000
108	R	124	LYS	1	0.748	0.865	25.011	10.045	10.045	0.000	0.000	0.000	0.000
109	R	125	ASP	-1	-0.803	-0.899	27.838	-9.848	-9.848	0.000	0.000	0.000	0.000
110	R	127	ARG	1	0.843	0.906	25.311	9.598	9.598	0.000	0.000	0.000	0.000
111	R	128	GLU	-1	-0.845	-0.902	26.898	-11.405	-11.405	0.000	0.000	0.000	0.000
112	R	129	GLU	-1	-0.918	-0.962	26.331	-11.526	-11.526	0.000	0.000	0.000	0.000
113	R	130	PRO	0	-0.049	-0.007	22.472	0.055	0.055	0.000	0.000	0.000	0.000
114	R	131	GLU	-1	-0.865	-0.923	24.364	-11.955	-11.955	0.000	0.000	0.000	0.000
115	R	132	PRO	0	-0.054	-0.043	23.032	-0.528	-0.528	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:1:SER)