FMO DATABASE

FMODB ID: 55ZGZ

Calculation Name: 1H95-A-Other547

Preferred Name: Nuclease-sensitive element-binding protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H95

Chain ID: A

ChEMBL ID: CHEMBL4296006

UniProt ID: P67809

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-467371.67428
FMO2-HF: Nuclear repulsion	437117.425767
FMO2-HF: Total energy	-30254.248513
FMO2-MP2: Total energy	-30343.731889

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:MET)

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

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.
-61.132	-54.986	7.902	-4.934	-9.114	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.929

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	3	LYS	1	0.959	1.000	3.188	32.573	35.104	0.003	-1.132	-1.402	-0.005
4	A	4	VAL	0	0.013	0.022	3.339	-5.647	-4.630	0.034	-0.532	-0.519	-0.004
5	A	5	ILE	0	-0.002	-0.010	2.426	-14.646	-13.295	7.324	-3.235	-5.440	-0.026
6	A	6	ALA	0	-0.009	-0.009	2.667	-7.102	-5.880	0.542	-0.034	-1.730	-0.022
7	A	7	THR	0	-0.016	-0.010	5.297	1.928	1.953	-0.001	-0.001	-0.023	0.000
8	A	8	LYS	1	0.934	0.956	9.132	17.203	17.203	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.001	0.021	7.340	0.120	0.120	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.039	0.020	10.444	1.278	1.278	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.018	-0.022	12.308	-1.138	-1.138	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.007	0.011	14.488	0.486	0.486	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.015	17.177	-0.688	-0.688	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.920	0.952	19.251	14.735	14.735	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.026	-0.017	21.645	-0.324	-0.324	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.064	0.033	22.771	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.004	0.007	24.978	0.668	0.668	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.036	-0.004	27.586	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.896	0.946	29.669	8.822	8.822	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.001	0.004	27.525	0.291	0.291	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.004	0.023	26.598	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.053	0.021	20.183	-0.547	-0.547	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.006	21.410	0.626	0.626	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.021	-0.003	17.129	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.028	0.015	14.415	0.902	0.902	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.034	-0.006	14.435	-0.854	-0.854	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.865	0.923	5.343	31.520	31.520	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.051	0.015	9.937	-2.182	-2.182	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.837	-0.900	6.454	-28.582	-28.582	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.002	-0.015	7.534	1.251	1.251	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.795	0.905	10.035	19.227	19.227	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.904	-0.937	6.577	-37.970	-37.970	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.870	-0.924	10.922	-21.501	-21.501	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.018	0.021	10.591	-1.460	-1.460	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.003	0.000	12.974	1.820	1.820	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.019	-0.001	15.616	-0.634	-0.634	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.086	0.054	18.256	0.422	0.422	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.001	-0.021	21.187	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.055	-0.042	22.258	0.035	0.035	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.010	0.023	17.839	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.065	-0.017	19.354	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.883	0.940	18.877	14.901	14.901	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.825	0.897	23.063	10.747	10.747	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.037	0.005	26.787	0.112	0.112	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.029	0.032	25.495	-0.123	-0.123	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.020	-0.005	29.412	0.223	0.223	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.979	0.979	32.775	8.384	8.384	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.949	0.968	34.635	8.333	8.333	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.002	0.001	33.917	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.042	0.026	34.628	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.949	0.969	33.113	7.612	7.612	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.004	0.014	28.265	0.099	0.099	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.043	0.010	25.115	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.004	-0.005	27.934	0.355	0.355	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.961	-0.963	26.316	-10.958	-10.958	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.010	-0.005	22.157	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.937	-0.965	21.799	-12.118	-12.118	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.043	-0.032	17.454	-0.680	-0.680	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.001	0.004	17.747	0.522	0.522	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.854	-0.896	14.904	-15.688	-15.688	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.003	-0.015	10.783	0.521	0.521	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.839	-0.904	10.159	-22.178	-22.178	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.020	-0.005	6.720	1.103	1.103	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.015	-0.011	6.839	-4.596	-4.596	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.881	-0.965	6.712	-34.431	-34.431	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.044	0.034	8.297	2.038	2.038	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.967	-0.986	11.491	-17.815	-17.815	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.842	0.890	12.576	22.065	22.065	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.015	-0.003	8.894	-1.025	-1.025	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.028	0.001	8.139	-1.385	-1.385	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.936	-0.963	9.791	-17.574	-17.574	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.024	-0.012	11.509	-1.495	-1.495	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.022	0.009	13.162	1.205	1.205	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.069	-0.060	14.551	0.991	0.991	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.013	0.028	15.868	0.107	0.107	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.034	-0.055	17.695	0.767	0.767	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.009	-0.011	20.090	0.116	0.116	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.006	-0.008	22.402	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	-1	-0.889	-0.904	24.623	-10.320	-10.320	0.000	0.000	0.000	0.000

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