FMO DATABASE

FMODB ID: 3ZLML

Calculation Name: 5IXF-A-Other547

Preferred Name: STAM-binding protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5IXF

Chain ID: A

ChEMBL ID: CHEMBL4105848

UniProt ID: O95630

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-398461.181476
FMO2-HF: Nuclear repulsion	371448.895074
FMO2-HF: Total energy	-27012.286401
FMO2-MP2: Total energy	-27093.170804

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:203:GLU)

Summations of interaction energy for fragment #1(A:203:GLU)

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.
5.51	7.138	0.02	-0.66	-0.988	-0.001

Interaction energy analysis for fragmet #1(A:203:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.032

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	205	GLN	0	0.008	0.012	3.527	2.483	4.111	0.020	-0.660	-0.988	-0.001
4	A	206	LEU	0	0.036	0.013	6.187	1.186	1.186	0.000	0.000	0.000	0.000
5	A	207	ASN	0	0.003	-0.008	9.795	-0.776	-0.776	0.000	0.000	0.000	0.000
6	A	208	ASN	0	0.000	0.003	9.656	0.141	0.141	0.000	0.000	0.000	0.000
7	A	209	LYS	1	0.960	0.987	12.289	2.437	2.437	0.000	0.000	0.000	0.000
8	A	210	VAL	0	-0.007	-0.001	12.708	-0.350	-0.350	0.000	0.000	0.000	0.000
9	A	211	ALA	0	0.070	0.037	12.593	0.184	0.184	0.000	0.000	0.000	0.000
10	A	212	ARG	1	0.838	0.906	14.537	1.098	1.098	0.000	0.000	0.000	0.000
11	A	213	LYS	1	0.920	0.958	17.173	1.442	1.442	0.000	0.000	0.000	0.000
12	A	214	VAL	0	-0.014	-0.001	19.845	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	215	ARG	1	0.878	0.947	22.912	0.378	0.378	0.000	0.000	0.000	0.000
14	A	216	ALA	0	0.058	0.040	25.587	0.003	0.003	0.000	0.000	0.000	0.000
15	A	217	LEU	0	-0.053	-0.023	27.406	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	218	TYR	0	0.010	-0.001	30.734	0.016	0.016	0.000	0.000	0.000	0.000
17	A	219	ASP	-1	-0.989	-1.005	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	220	PHE	0	-0.045	-0.009	28.135	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	221	GLU	-1	-0.935	-0.972	30.126	0.088	0.088	0.000	0.000	0.000	0.000
20	A	222	ALA	0	-0.053	-0.040	30.380	0.029	0.029	0.000	0.000	0.000	0.000
21	A	223	VAL	0	-0.078	-0.031	30.260	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	224	GLU	-1	-0.968	-0.968	26.518	0.237	0.237	0.000	0.000	0.000	0.000
23	A	225	ASP	-1	-0.925	-0.955	26.302	0.451	0.451	0.000	0.000	0.000	0.000
24	A	226	ASN	0	-0.130	-0.087	22.110	0.120	0.120	0.000	0.000	0.000	0.000
25	A	227	GLU	-1	-0.736	-0.875	22.240	0.266	0.266	0.000	0.000	0.000	0.000
26	A	228	LEU	0	-0.115	-0.040	19.359	0.051	0.051	0.000	0.000	0.000	0.000
27	A	229	THR	0	0.010	0.006	23.350	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	230	PHE	0	-0.017	-0.002	23.720	0.029	0.029	0.000	0.000	0.000	0.000
29	A	231	LYS	1	0.959	0.965	26.324	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	232	HIS	0	-0.006	-0.012	28.222	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	233	GLY	0	-0.033	-0.015	29.092	0.019	0.019	0.000	0.000	0.000	0.000
32	A	234	GLU	-1	-0.845	-0.919	23.403	0.008	0.008	0.000	0.000	0.000	0.000
33	A	235	ILE	0	-0.055	-0.037	20.487	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	236	ILE	0	0.017	0.020	19.741	0.041	0.041	0.000	0.000	0.000	0.000
35	A	237	ILE	0	-0.030	-0.019	13.720	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	238	VAL	0	0.013	0.011	16.939	0.121	0.121	0.000	0.000	0.000	0.000
37	A	239	LEU	0	-0.074	-0.048	11.333	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	240	ASP	-1	-0.892	-0.921	14.302	-0.785	-0.785	0.000	0.000	0.000	0.000
39	A	241	ASP	-1	-0.860	-0.932	16.851	-0.961	-0.961	0.000	0.000	0.000	0.000
40	A	242	SER	0	-0.088	-0.045	18.868	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	243	ASP	-1	-0.825	-0.914	21.367	-0.203	-0.203	0.000	0.000	0.000	0.000
42	A	244	ALA	0	-0.017	0.001	23.085	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	245	ASN	0	-0.081	-0.060	25.582	0.034	0.034	0.000	0.000	0.000	0.000
44	A	246	TRP	0	0.043	0.014	23.817	0.031	0.031	0.000	0.000	0.000	0.000
45	A	247	TRP	0	0.027	0.034	21.209	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	248	LYS	1	0.986	0.995	13.124	0.000	0.000	0.000	0.000	0.000	0.000
47	A	249	GLY	0	0.018	-0.010	16.698	-0.214	-0.214	0.000	0.000	0.000	0.000
48	A	250	GLU	-1	-0.975	-0.982	12.854	0.040	0.040	0.000	0.000	0.000	0.000
49	A	251	ASN	0	0.013	-0.020	16.637	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	252	HIS	0	-0.004	0.002	18.410	0.065	0.065	0.000	0.000	0.000	0.000
51	A	253	ARG	1	0.881	0.949	20.435	-0.322	-0.322	0.000	0.000	0.000	0.000
52	A	254	GLY	0	0.010	0.020	16.568	0.175	0.175	0.000	0.000	0.000	0.000
53	A	255	ILE	0	-0.031	-0.021	13.154	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	256	GLY	0	0.049	0.025	16.729	0.125	0.125	0.000	0.000	0.000	0.000
55	A	257	LEU	0	-0.048	-0.017	19.237	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	258	PHE	0	0.034	0.003	20.397	0.026	0.026	0.000	0.000	0.000	0.000
57	A	259	PRO	0	0.048	0.036	24.626	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	260	SER	0	-0.040	-0.043	25.458	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	261	ASP	-1	-0.917	-0.957	26.961	-0.203	-0.203	0.000	0.000	0.000	0.000
60	A	262	PHE	0	0.027	0.017	28.170	0.006	0.006	0.000	0.000	0.000	0.000
61	A	263	VAL	0	-0.049	-0.015	24.485	0.003	0.003	0.000	0.000	0.000	0.000
62	A	264	THR	0	0.036	0.022	27.421	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	265	THR	0	0.013	-0.009	25.466	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	266	ASN	0	-0.024	-0.008	27.164	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	267	LEU	0	-0.018	0.001	23.348	0.035	0.035	0.000	0.000	0.000	0.000
66	A	268	ASN	0	-0.068	-0.054	27.209	0.068	0.068	0.000	0.000	0.000	0.000
67	A	269	ILE	0	-0.081	-0.042	29.388	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	270	GLU	-2	-1.808	-1.871	31.517	-0.822	-0.822	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:203:GLU)