FMO DATABASE

FMODB ID: JK839

Calculation Name: 2CT7-A-Other549

Preferred Name: Sharpin/RBCK1/RNF31

Target Type: PROTEIN COMPLEX

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CT7

Chain ID: A

ChEMBL ID: CHEMBL4296109

UniProt ID: Q96EP0

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-512513.484982
FMO2-HF: Nuclear repulsion	475761.781108
FMO2-HF: Total energy	-36751.703875
FMO2-MP2: Total energy	-36852.105522

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:GLY)

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

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.
35.519	36.548	-0.014	-0.459	-0.556	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.923

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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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	SER	0	0.001	0.007	3.848	2.725	3.754	-0.014	-0.459	-0.556	-0.001
4	A	4	GLY	0	0.075	0.035	7.036	0.879	0.879	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.008	-0.005	10.841	0.270	0.270	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.010	-0.016	14.149	0.820	0.820	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.026	0.019	17.762	-0.202	-0.202	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.009	0.001	21.050	0.198	0.198	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.038	0.021	24.707	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.017	-0.030	26.565	0.291	0.291	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.036	0.033	24.270	0.114	0.114	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.947	0.960	27.513	10.847	10.847	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.839	0.943	30.498	9.117	9.117	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.041	0.022	32.971	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.027	-0.018	36.047	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.820	-0.916	37.889	-7.989	-7.989	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.022	0.009	40.906	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.066	-0.026	38.059	0.056	0.056	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.004	-0.001	41.429	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.000	-0.002	38.721	0.108	0.108	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.925	0.974	33.255	9.109	9.109	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.857	-0.927	40.458	-7.565	-7.565	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.010	0.004	39.831	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.917	0.937	38.102	8.047	8.047	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.044	0.036	42.105	0.173	0.173	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.095	-0.035	43.450	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.012	0.016	45.352	0.167	0.167	0.000	0.000	0.000	0.000
28	A	28	CYS	0	0.019	-0.007	47.419	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.003	0.004	47.304	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.019	0.006	48.523	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.006	0.001	51.944	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.009	0.001	49.848	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.025	0.003	51.046	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.028	0.012	49.015	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.017	-0.007	49.239	0.097	0.097	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.019	0.004	45.222	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.021	-0.019	41.959	0.066	0.066	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.919	-0.967	43.111	-6.968	-6.968	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.939	0.985	43.771	6.575	6.575	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.963	-0.985	42.116	-7.424	-7.424	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.003	-0.004	43.086	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.042	-0.051	41.150	-0.126	-0.126	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.958	-0.965	45.194	-6.292	-6.292	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.036	0.028	47.879	0.105	0.105	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.038	0.016	49.707	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.076	-0.010	52.933	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.026	0.019	54.062	0.095	0.095	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.001	-0.007	56.765	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.012	-0.039	55.893	0.036	0.036	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.009	0.013	57.412	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.048	0.030	52.307	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.027	0.017	50.920	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.044	-0.031	46.943	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.049	-0.003	42.551	-0.152	-0.152	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.051	0.024	41.778	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.952	0.973	36.471	8.627	8.627	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.001	-0.001	40.323	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.873	0.949	41.571	7.538	7.538	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.944	0.977	41.780	7.666	7.666	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.020	0.006	46.993	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.006	-0.016	44.708	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.797	-0.905	48.627	-6.258	-6.258	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.879	-0.933	48.994	-6.138	-6.138	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.021	0.009	47.624	-0.240	-0.240	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.809	0.911	41.598	7.322	7.322	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.991	0.998	44.296	6.438	6.438	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.005	0.008	42.847	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.925	0.978	40.486	7.157	7.157	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.051	0.013	36.088	0.104	0.104	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.078	-0.070	38.056	0.222	0.222	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.894	-0.919	33.175	-9.595	-9.595	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.832	-0.920	36.859	-8.523	-8.523	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.027	-0.016	39.223	0.191	0.191	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.052	0.031	40.203	0.223	0.223	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.012	-0.020	37.516	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.056	0.026	41.253	0.102	0.102	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.866	0.923	44.452	6.727	6.727	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.972	0.990	40.238	7.855	7.855	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.072	-0.021	42.684	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.052	-0.036	46.623	0.222	0.222	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.018	49.243	0.173	0.173	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.042	0.035	49.522	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.043	-0.038	46.848	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.006	-0.012	47.482	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.078	-0.021	49.392	0.043	0.043	0.000	0.000	0.000	0.000
86	A	86	GLY	-1	-0.918	-0.947	51.091	-6.125	-6.125	0.000	0.000	0.000	0.000

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