FMO DATABASE

FMODB ID: MRL9Z

Calculation Name: 1APS-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1APS

Chain ID: A

ChEMBL ID:

UniProt ID: P00818

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-731924.144161
FMO2-HF: Nuclear repulsion	693209.423534
FMO2-HF: Total energy	-38714.720626
FMO2-MP2: Total energy	-38827.619022

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:SER)

Summations of interaction energy for fragment #1(A: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.
80.396	90.145	5.262	-7.23	-7.779	-0.077

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.886

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	ALA	0	0.014	0.020	3.619	4.817	6.832	0.001	-0.928	-1.088	-0.002
4	A	4	ARG	1	0.922	0.966	2.698	60.133	62.678	1.203	-1.285	-2.463	-0.004
86	A	86	ILE	0	0.032	0.014	2.372	-21.531	-19.297	1.350	-1.694	-1.890	-0.018
87	A	87	SER	0	-0.053	-0.052	2.293	-15.792	-13.079	2.705	-3.243	-2.174	-0.052
88	A	88	LYS	1	0.985	0.998	3.800	46.420	46.662	0.003	-0.080	-0.164	-0.001
5	A	5	PRO	0	0.071	0.051	5.272	-4.509	-4.509	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.039	-0.022	5.625	3.470	3.470	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.942	0.970	5.766	19.250	19.250	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.015	0.010	7.552	2.660	2.660	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.026	-0.032	9.367	-0.526	-0.526	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.789	-0.879	12.763	-21.722	-21.722	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.035	-0.033	15.530	0.587	0.587	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.879	-0.945	19.158	-12.891	-12.891	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.015	0.007	22.706	0.233	0.233	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.017	-0.012	25.051	0.164	0.164	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.058	0.021	28.806	0.410	0.410	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.823	0.905	31.332	9.920	9.920	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.006	-0.003	33.804	0.075	0.075	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.006	-0.002	32.688	0.191	0.191	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.033	0.032	33.958	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	0.016	29.845	0.097	0.097	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.057	-0.016	30.839	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.038	0.002	22.535	0.105	0.105	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.860	0.903	26.148	11.187	11.187	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.017	0.012	27.305	0.368	0.368	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.008	0.003	27.109	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.005	0.007	23.006	-0.314	-0.314	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.725	-0.860	22.776	-12.516	-12.516	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.857	-0.934	23.177	-11.808	-11.808	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.823	-0.911	24.849	-11.421	-11.421	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.030	0.022	19.492	-0.411	-0.411	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.962	0.980	19.854	11.712	11.712	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.789	0.892	21.362	11.861	11.861	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.004	0.015	18.196	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.035	-0.007	18.085	-0.434	-0.434	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.057	-0.030	14.876	-1.371	-1.371	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.039	-0.019	13.183	1.009	1.009	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.020	0.004	14.637	-0.932	-0.932	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.036	0.012	15.410	1.431	1.431	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.027	0.028	19.141	-0.211	-0.211	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.910	0.955	21.035	14.101	14.101	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.019	-0.015	23.295	0.109	0.109	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.000	-0.009	25.658	0.208	0.208	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.016	-0.003	28.100	0.200	0.200	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.959	0.965	30.992	9.339	9.339	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.025	0.023	30.392	0.041	0.041	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.033	0.046	26.110	0.095	0.095	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.038	-0.007	24.762	-0.306	-0.306	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.043	0.015	20.251	-0.417	-0.417	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.000	-0.004	19.144	0.473	0.473	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.023	0.017	13.790	-1.134	-1.134	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.010	-0.002	14.035	0.944	0.944	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.029	-0.010	6.877	-0.902	-0.902	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.045	0.007	10.272	2.374	2.374	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.017	-0.008	10.149	-2.674	-2.674	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.899	-0.943	11.178	-23.513	-23.513	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.825	-0.924	12.440	-19.656	-19.656	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.871	0.945	14.683	18.443	18.443	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.025	-0.011	12.065	1.021	1.021	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.007	-0.003	15.037	0.141	0.141	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.011	0.015	17.555	1.128	1.128	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.022	-0.021	17.120	0.852	0.852	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.855	0.925	15.570	19.430	19.430	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.016	-0.002	20.131	0.764	0.764	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.079	-0.027	20.905	0.506	0.506	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.061	0.030	20.458	-0.294	-0.294	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.113	-0.051	24.352	0.532	0.532	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.922	0.971	26.320	11.659	11.659	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.062	-0.029	27.524	-0.278	-0.278	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.025	0.012	29.806	0.405	0.405	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.020	-0.055	31.135	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.017	0.028	31.555	0.205	0.205	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.022	-0.027	34.446	0.279	0.279	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.059	-0.038	34.624	0.161	0.161	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.993	1.016	33.825	8.437	8.437	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.044	0.026	27.332	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.839	-0.930	30.531	-9.915	-9.915	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.859	0.921	26.120	11.485	11.485	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.051	0.012	22.726	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.030	-0.008	21.326	-0.287	-0.287	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.017	-0.007	17.825	-0.357	-0.357	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.026	0.019	16.712	0.285	0.285	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.017	0.005	13.264	-0.407	-0.407	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.815	-0.903	11.439	-21.792	-21.792	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.849	0.921	6.540	26.401	26.401	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.008	0.019	5.052	0.284	0.284	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	0.006	7.518	-2.299	-2.299	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.937	-0.964	7.616	-34.774	-34.774	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.040	0.019	11.459	1.478	1.478	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.009	0.005	15.014	-0.193	-0.193	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.009	-0.026	17.247	1.245	1.245	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.006	0.017	17.295	-0.686	-0.686	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.028	-0.021	19.081	0.991	0.991	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.039	0.001	21.499	0.215	0.215	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.883	0.944	23.025	10.065	10.065	0.000	0.000	0.000	0.000
98	A	98	TYR	-1	-0.837	-0.909	19.614	-13.258	-13.258	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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