FMO DATABASE

FMODB ID: QL1VY

Calculation Name: 1PSE-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PSE

Chain ID: A

ChEMBL ID:

UniProt ID: P31969

Base Structure: SolutionNMR

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-379607.519319
FMO2-HF: Nuclear repulsion	353778.449227
FMO2-HF: Total energy	-25829.070092
FMO2-MP2: Total energy	-25906.53479

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.
-50.07	-47.682	0.194	-0.771	-1.812	-0.002

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 : 0.857 / q_NPA : 0.912

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	GLU	-1	-0.879	-0.922	3.225	-36.273	-34.759	0.009	-0.495	-1.028	-0.001
62	A	62	GLU	-1	-0.925	-0.982	4.929	-54.025	-54.006	-0.001	-0.005	-0.013	0.000
67	A	67	VAL	0	-0.055	-0.034	2.853	-0.139	0.632	0.187	-0.270	-0.689	-0.001
68	A	68	VAL	0	-0.037	-0.011	5.317	-0.537	-0.453	-0.001	-0.001	-0.082	0.000
4	A	4	ARG	1	0.887	0.912	5.440	24.672	24.672	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.001	-0.001	9.233	0.959	0.959	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.004	0.012	5.983	1.915	1.915	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.851	0.920	8.388	24.015	24.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	-0.016	6.520	-3.595	-3.595	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.877	0.945	8.934	25.533	25.533	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.042	-0.009	10.760	-2.132	-2.132	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.013	-0.008	10.895	1.902	1.902	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.923	0.983	13.679	16.960	16.960	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.973	0.965	15.962	16.643	16.643	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.929	-0.955	19.303	-12.792	-12.792	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.006	-0.010	17.733	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.024	-0.015	20.345	0.248	0.248	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.028	-0.018	18.154	0.349	0.349	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.003	0.016	16.494	-1.273	-1.273	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.036	-0.013	16.450	0.807	0.807	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.911	-0.947	16.667	-16.556	-16.556	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.029	-0.033	11.758	-1.659	-1.659	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.026	0.029	12.986	1.200	1.200	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.056	-0.033	11.749	-1.404	-1.404	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.011	0.003	7.468	1.871	1.871	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.002	0.006	10.905	0.831	0.831	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.018	-0.024	12.153	0.603	0.603	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.001	0.015	7.335	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.870	-0.934	10.806	-18.097	-18.097	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.915	0.939	10.304	24.340	24.340	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.008	0.013	13.967	0.954	0.954	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.013	-0.001	14.207	0.744	0.744	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.017	0.001	15.158	0.597	0.597	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.023	0.007	14.267	-1.351	-1.351	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.092	-0.061	13.325	-1.045	-1.045	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.044	0.028	10.319	1.003	1.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	0.005	7.769	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.000	0.015	11.036	1.466	1.466	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.006	0.002	10.947	-1.183	-1.183	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.976	0.978	13.673	17.848	17.848	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.061	0.016	14.837	-0.867	-0.867	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.004	0.002	18.617	0.446	0.446	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.910	0.982	21.510	12.551	12.551	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.027	0.021	23.243	-0.309	-0.309	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.026	-0.018	26.049	0.474	0.474	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.060	0.015	28.166	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.040	-0.022	29.986	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.025	0.021	32.878	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.007	0.000	30.686	-0.154	-0.154	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.018	0.005	31.986	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.006	0.007	34.680	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.036	-0.026	32.125	0.087	0.087	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.010	0.012	29.218	-0.284	-0.284	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.066	0.014	29.580	0.361	0.361	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.028	-0.005	27.280	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.001	0.011	22.237	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.024	0.007	22.173	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.063	-0.045	17.585	-0.712	-0.712	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.004	0.008	16.916	1.306	1.306	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.015	-0.001	14.990	-0.464	-0.464	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.020	-0.001	11.369	1.131	1.131	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.049	0.026	10.571	-0.624	-0.624	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.024	0.007	5.974	-5.554	-5.554	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.931	-0.957	8.296	-18.978	-18.978	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.051	-0.021	6.856	2.681	2.681	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.801	-0.894	6.270	-31.360	-31.360	0.000	0.000	0.000	0.000
69	A	69	GLY	-1	-0.816	-0.883	7.829	-23.055	-23.055	0.000	0.000	0.000	0.000

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