FMO DATABASE

FMODB ID: 49VKN

Calculation Name: 2RCZ-A-Xray372

Preferred Name: Tight junction protein ZO-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2RCZ

Chain ID: A

ChEMBL ID: CHEMBL4296026

UniProt ID: Q07157

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-417509.762667
FMO2-HF: Nuclear repulsion	386940.649581
FMO2-HF: Total energy	-30569.113086
FMO2-MP2: Total energy	-30658.299547

3D Structure

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:184:GLY)

Summations of interaction energy for fragment #1(A:184: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.
3.669	4.8	-0.002	-0.433	-0.695	0.001

Interaction energy analysis for fragmet #1(A:184:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.003

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	186	LYS	1	0.941	0.975	3.786	2.826	3.957	-0.002	-0.433	-0.695	0.001
4	A	187	VAL	0	0.038	0.022	5.874	0.481	0.481	0.000	0.000	0.000	0.000
5	A	188	THR	0	-0.010	-0.005	9.363	0.046	0.046	0.000	0.000	0.000	0.000
6	A	189	LEU	0	-0.006	0.002	12.345	0.064	0.064	0.000	0.000	0.000	0.000
7	A	190	VAL	0	0.021	-0.001	15.635	0.003	0.003	0.000	0.000	0.000	0.000
8	A	191	LYS	1	0.883	0.968	18.771	0.212	0.212	0.000	0.000	0.000	0.000
9	A	192	SER	0	0.024	0.011	22.185	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	193	ARG	1	0.817	0.913	24.949	0.152	0.152	0.000	0.000	0.000	0.000
11	A	194	LYS	1	0.996	0.996	27.139	0.084	0.084	0.000	0.000	0.000	0.000
12	A	195	ASN	0	-0.009	-0.025	29.229	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	196	GLU	-1	-0.783	-0.874	23.231	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	197	GLU	-1	-0.835	-0.931	22.478	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	198	TYR	0	-0.042	-0.032	17.975	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	199	GLY	0	-0.013	-0.005	19.103	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	200	LEU	0	-0.031	-0.004	14.425	0.009	0.009	0.000	0.000	0.000	0.000
18	A	201	ARG	1	0.933	0.959	18.512	0.107	0.107	0.000	0.000	0.000	0.000
19	A	202	LEU	0	0.000	-0.003	15.275	0.002	0.002	0.000	0.000	0.000	0.000
20	A	203	ALA	0	0.026	0.018	17.847	0.010	0.010	0.000	0.000	0.000	0.000
21	A	204	SER	0	0.002	0.001	17.657	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	205	HIS	0	0.049	0.021	15.120	0.001	0.001	0.000	0.000	0.000	0.000
23	A	206	ILE	0	0.001	0.015	18.690	0.005	0.005	0.000	0.000	0.000	0.000
24	A	207	PHE	0	-0.028	-0.017	14.593	0.010	0.010	0.000	0.000	0.000	0.000
25	A	208	VAL	0	0.002	0.004	19.530	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	209	LYS	1	0.909	0.956	13.491	-0.228	-0.228	0.000	0.000	0.000	0.000
27	A	210	GLU	-1	-0.912	-0.952	18.228	0.158	0.158	0.000	0.000	0.000	0.000
28	A	211	ILE	0	-0.050	-0.012	20.970	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	212	SER	0	0.004	0.009	24.246	0.003	0.003	0.000	0.000	0.000	0.000
30	A	213	GLN	0	0.035	0.008	26.320	0.001	0.001	0.000	0.000	0.000	0.000
31	A	214	ASP	-1	-0.887	-0.933	28.519	0.081	0.081	0.000	0.000	0.000	0.000
32	A	215	SER	0	-0.048	-0.031	28.968	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	216	LEU	0	-0.020	-0.045	31.853	0.001	0.001	0.000	0.000	0.000	0.000
34	A	217	ALA	0	0.017	0.006	27.753	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	218	ALA	0	0.011	0.014	28.235	0.003	0.003	0.000	0.000	0.000	0.000
36	A	219	ARG	1	0.873	0.940	29.187	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	220	ASP	-1	-0.928	-0.953	30.879	0.071	0.071	0.000	0.000	0.000	0.000
38	A	221	GLY	0	0.030	0.027	29.622	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	222	ASN	0	-0.051	-0.027	28.601	0.009	0.009	0.000	0.000	0.000	0.000
40	A	223	ILE	0	-0.068	-0.025	24.932	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	224	GLN	0	0.005	-0.010	21.995	0.013	0.013	0.000	0.000	0.000	0.000
42	A	225	GLU	-1	-0.838	-0.922	18.416	0.206	0.206	0.000	0.000	0.000	0.000
43	A	226	GLY	0	-0.060	-0.034	16.661	0.020	0.020	0.000	0.000	0.000	0.000
44	A	227	ASP	-1	-0.810	-0.861	17.368	0.128	0.128	0.000	0.000	0.000	0.000
45	A	228	VAL	0	-0.011	-0.015	18.402	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	229	VAL	0	0.006	-0.009	20.763	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	230	LEU	0	0.009	0.026	23.800	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	231	LYS	1	0.941	0.961	25.985	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	232	ILE	0	0.063	0.035	26.862	0.006	0.006	0.000	0.000	0.000	0.000
50	A	233	ASN	0	-0.056	-0.042	30.801	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	234	GLY	0	-0.027	-0.012	33.809	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	235	THR	0	-0.013	0.012	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	236	VAL	0	-0.020	-0.020	28.324	0.005	0.005	0.000	0.000	0.000	0.000
54	A	237	THR	0	-0.012	-0.043	24.845	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	238	GLU	-1	-0.945	-0.960	22.398	0.006	0.006	0.000	0.000	0.000	0.000
56	A	239	ASN	0	-0.033	-0.034	22.524	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	240	MET	0	-0.040	0.020	23.565	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	241	SER	0	0.024	0.017	22.789	0.004	0.004	0.000	0.000	0.000	0.000
59	A	242	LEU	0	0.066	0.007	20.059	0.006	0.006	0.000	0.000	0.000	0.000
60	A	243	THR	0	0.010	-0.004	23.108	0.006	0.006	0.000	0.000	0.000	0.000
61	A	244	ASP	-1	-0.853	-0.914	26.234	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	245	ALA	0	0.015	-0.003	25.099	0.003	0.003	0.000	0.000	0.000	0.000
63	A	246	LYS	1	0.925	0.951	23.314	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	247	THR	0	0.051	0.034	27.969	0.000	0.000	0.000	0.000	0.000	0.000
65	A	248	LEU	0	-0.036	-0.031	29.787	0.000	0.000	0.000	0.000	0.000	0.000
66	A	249	ILE	0	-0.010	0.002	27.522	0.001	0.001	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.935	-0.954	30.884	0.020	0.020	0.000	0.000	0.000	0.000
68	A	251	ARG	1	0.890	0.948	33.704	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	252	SER	0	-0.066	-0.043	34.476	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	253	LYS	1	0.922	0.956	36.541	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.036	0.028	37.780	0.000	0.000	0.000	0.000	0.000	0.000
72	A	255	LYS	1	0.949	0.981	37.454	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	256	LEU	0	0.059	0.029	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	257	LYS	1	0.916	0.955	33.833	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	258	MET	0	0.037	0.014	28.528	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	259	VAL	0	-0.033	-0.005	28.306	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	260	VAL	0	0.054	0.029	24.421	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	261	GLN	0	-0.035	-0.015	20.831	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	262	ARG	1	0.930	0.936	15.329	-0.181	-0.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:184:GLY)