FMO DATABASE

FMODB ID: YZG72

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	OptAll
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	-418757.004145
FMO2-HF: Nuclear repulsion	388187.309613
FMO2-HF: Total energy	-30569.694532
FMO2-MP2: Total energy	-30658.869638

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.
3.097	4.587	-0.003	-0.842	-0.645	0.004

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 : 0.064 / q_NPA : 0.034

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	0.951	0.966	3.867	2.487	3.977	-0.003	-0.842	-0.645	0.004
4	A	187	VAL	0	0.030	0.020	6.567	0.303	0.303	0.000	0.000	0.000	0.000
5	A	188	THR	0	-0.002	-0.003	10.191	0.026	0.026	0.000	0.000	0.000	0.000
6	A	189	LEU	0	0.014	0.011	13.164	0.056	0.056	0.000	0.000	0.000	0.000
7	A	190	VAL	0	0.021	0.005	16.316	0.040	0.040	0.000	0.000	0.000	0.000
8	A	191	LYS	1	0.805	0.922	19.174	0.233	0.233	0.000	0.000	0.000	0.000
9	A	192	SER	0	-0.002	-0.006	22.300	0.000	0.000	0.000	0.000	0.000	0.000
10	A	193	ARG	1	0.822	0.913	25.171	0.209	0.209	0.000	0.000	0.000	0.000
11	A	194	LYS	1	0.991	1.000	27.628	0.111	0.111	0.000	0.000	0.000	0.000
12	A	195	ASN	0	-0.021	-0.031	30.094	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	196	GLU	-1	-0.758	-0.861	23.880	-0.245	-0.245	0.000	0.000	0.000	0.000
14	A	197	GLU	-1	-0.809	-0.919	22.658	-0.185	-0.185	0.000	0.000	0.000	0.000
15	A	198	TYR	0	0.015	0.002	18.167	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	199	GLY	0	-0.015	0.001	19.133	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	200	LEU	0	-0.018	-0.019	14.613	0.017	0.017	0.000	0.000	0.000	0.000
18	A	201	ARG	1	0.909	0.961	18.447	0.131	0.131	0.000	0.000	0.000	0.000
19	A	202	LEU	0	0.006	0.001	15.097	0.005	0.005	0.000	0.000	0.000	0.000
20	A	203	ALA	0	0.032	0.023	17.746	0.004	0.004	0.000	0.000	0.000	0.000
21	A	204	SER	0	-0.015	-0.008	17.350	0.004	0.004	0.000	0.000	0.000	0.000
22	A	205	HIS	0	0.043	0.027	15.724	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	206	ILE	0	0.005	0.009	18.866	0.030	0.030	0.000	0.000	0.000	0.000
24	A	207	PHE	0	-0.019	-0.015	14.265	0.001	0.001	0.000	0.000	0.000	0.000
25	A	208	VAL	0	0.009	0.012	19.676	0.012	0.012	0.000	0.000	0.000	0.000
26	A	209	LYS	1	0.883	0.942	14.386	-0.643	-0.643	0.000	0.000	0.000	0.000
27	A	210	GLU	-1	-0.874	-0.916	18.081	0.422	0.422	0.000	0.000	0.000	0.000
28	A	211	ILE	0	-0.040	-0.010	20.885	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	212	SER	0	-0.009	-0.019	24.064	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	213	GLN	0	0.014	0.005	26.185	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	214	ASP	-1	-0.880	-0.932	28.241	0.179	0.179	0.000	0.000	0.000	0.000
32	A	215	SER	0	-0.026	-0.014	28.641	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	216	LEU	0	-0.025	-0.039	31.524	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	217	ALA	0	0.025	0.014	27.710	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	218	ALA	0	0.019	0.011	28.232	0.001	0.001	0.000	0.000	0.000	0.000
36	A	219	ARG	1	0.817	0.904	29.156	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	220	ASP	-1	-0.876	-0.916	30.667	0.135	0.135	0.000	0.000	0.000	0.000
38	A	221	GLY	0	0.027	0.023	28.595	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	222	ASN	0	-0.115	-0.064	28.072	0.002	0.002	0.000	0.000	0.000	0.000
40	A	223	ILE	0	-0.054	-0.024	24.818	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	224	GLN	0	0.000	-0.015	21.691	0.026	0.026	0.000	0.000	0.000	0.000
42	A	225	GLU	-1	-0.828	-0.921	18.126	0.474	0.474	0.000	0.000	0.000	0.000
43	A	226	GLY	0	-0.023	-0.020	16.455	0.017	0.017	0.000	0.000	0.000	0.000
44	A	227	ASP	-1	-0.787	-0.833	17.183	0.211	0.211	0.000	0.000	0.000	0.000
45	A	228	VAL	0	-0.005	-0.008	18.400	0.012	0.012	0.000	0.000	0.000	0.000
46	A	229	VAL	0	0.008	-0.007	20.777	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	230	LEU	0	0.017	0.036	23.503	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	231	LYS	1	0.924	0.962	25.814	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	232	ILE	0	0.066	0.037	26.168	0.008	0.008	0.000	0.000	0.000	0.000
50	A	233	ASN	0	0.022	-0.001	30.345	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	234	GLY	0	-0.070	-0.040	33.272	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	235	THR	0	-0.009	0.008	30.986	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	236	VAL	0	0.007	0.003	27.762	0.009	0.009	0.000	0.000	0.000	0.000
54	A	237	THR	0	-0.015	-0.050	24.657	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	238	GLU	-1	-0.906	-0.953	22.160	0.087	0.087	0.000	0.000	0.000	0.000
56	A	239	ASN	0	-0.047	-0.033	22.058	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	240	MET	0	-0.042	0.020	23.406	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	241	SER	0	0.001	-0.032	22.660	0.020	0.020	0.000	0.000	0.000	0.000
59	A	242	LEU	0	0.046	-0.007	19.847	0.001	0.001	0.000	0.000	0.000	0.000
60	A	243	THR	0	0.018	0.007	22.959	0.009	0.009	0.000	0.000	0.000	0.000
61	A	244	ASP	-1	-0.818	-0.855	26.225	0.097	0.097	0.000	0.000	0.000	0.000
62	A	245	ALA	0	0.037	0.005	24.788	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	246	LYS	1	0.919	0.968	23.447	-0.232	-0.232	0.000	0.000	0.000	0.000
64	A	247	THR	0	0.021	0.008	27.908	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	248	LEU	0	-0.048	-0.039	29.988	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	249	ILE	0	-0.006	-0.004	26.808	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.916	-0.948	30.556	0.128	0.128	0.000	0.000	0.000	0.000
68	A	251	ARG	1	0.914	0.955	33.478	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	252	SER	0	-0.061	-0.044	33.998	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	253	LYS	1	0.924	0.955	36.094	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.059	0.046	37.159	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	255	LYS	1	0.926	0.962	37.500	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	256	LEU	0	0.037	0.025	29.558	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	257	LYS	1	0.893	0.948	33.188	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	258	MET	0	0.001	-0.007	28.540	0.005	0.005	0.000	0.000	0.000	0.000
76	A	259	VAL	0	-0.025	-0.005	28.387	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	260	VAL	0	0.023	0.007	24.536	0.005	0.005	0.000	0.000	0.000	0.000
78	A	261	GLN	0	-0.037	-0.017	20.787	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	262	ARG	1	0.884	0.908	16.739	-0.285	-0.285	0.000	0.000	0.000	0.000

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