FMO DATABASE

FMODB ID: 52VQZ

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	OptHSide
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	-417656.380918
FMO2-HF: Nuclear repulsion	387086.85011
FMO2-HF: Total energy	-30569.530808
FMO2-MP2: Total energy	-30658.697633

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.
2.718	4.37	-0.006	-0.797	-0.849	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 : 0.056 / q_NPA : 0.029

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	186	LYS	1	0.962	0.982	3.809	2.237	3.889	-0.006	-0.797	-0.849	0.004
4	A	187	VAL	0	0.032	0.019	5.877	0.376	0.376	0.000	0.000	0.000	0.000
5	A	188	THR	0	-0.011	-0.009	9.367	0.106	0.106	0.000	0.000	0.000	0.000
6	A	189	LEU	0	0.006	0.011	12.348	0.037	0.037	0.000	0.000	0.000	0.000
7	A	190	VAL	0	0.019	-0.005	15.639	0.035	0.035	0.000	0.000	0.000	0.000
8	A	191	LYS	1	0.789	0.909	18.774	0.196	0.196	0.000	0.000	0.000	0.000
9	A	192	SER	0	0.010	0.002	22.188	0.004	0.004	0.000	0.000	0.000	0.000
10	A	193	ARG	1	0.829	0.920	24.952	0.206	0.206	0.000	0.000	0.000	0.000
11	A	194	LYS	1	0.999	0.994	27.143	0.103	0.103	0.000	0.000	0.000	0.000
12	A	195	ASN	0	-0.015	-0.028	29.206	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	196	GLU	-1	-0.759	-0.853	23.135	-0.239	-0.239	0.000	0.000	0.000	0.000
14	A	197	GLU	-1	-0.794	-0.905	22.427	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	198	TYR	0	-0.014	-0.016	17.960	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	199	GLY	0	-0.013	-0.003	19.109	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	200	LEU	0	-0.028	-0.002	14.440	0.001	0.001	0.000	0.000	0.000	0.000
18	A	201	ARG	1	0.928	0.958	18.518	0.128	0.128	0.000	0.000	0.000	0.000
19	A	202	LEU	0	0.004	0.000	15.240	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	203	ALA	0	0.026	0.018	17.854	0.002	0.002	0.000	0.000	0.000	0.000
21	A	204	SER	0	-0.004	-0.006	17.663	0.009	0.009	0.000	0.000	0.000	0.000
22	A	205	HIS	0	0.051	0.024	15.104	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	206	ILE	0	-0.002	0.010	18.682	0.036	0.036	0.000	0.000	0.000	0.000
24	A	207	PHE	0	-0.034	-0.016	14.416	0.003	0.003	0.000	0.000	0.000	0.000
25	A	208	VAL	0	-0.003	0.007	19.523	0.013	0.013	0.000	0.000	0.000	0.000
26	A	209	LYS	1	0.913	0.960	13.564	-0.742	-0.742	0.000	0.000	0.000	0.000
27	A	210	GLU	-1	-0.890	-0.946	18.221	0.373	0.373	0.000	0.000	0.000	0.000
28	A	211	ILE	0	-0.043	-0.009	20.964	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	212	SER	0	-0.009	-0.005	24.241	0.001	0.001	0.000	0.000	0.000	0.000
30	A	213	GLN	0	0.019	0.011	26.401	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	214	ASP	-1	-0.874	-0.929	28.515	0.154	0.154	0.000	0.000	0.000	0.000
32	A	215	SER	0	-0.038	-0.020	28.938	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	216	LEU	0	-0.021	-0.046	31.848	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	217	ALA	0	0.018	0.008	27.731	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	218	ALA	0	0.018	0.016	28.222	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	219	ARG	1	0.835	0.908	29.183	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	220	ASP	-1	-0.888	-0.923	30.864	0.106	0.106	0.000	0.000	0.000	0.000
38	A	221	GLY	0	0.029	0.021	29.615	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	222	ASN	0	-0.103	-0.057	28.597	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	223	ILE	0	-0.062	-0.024	24.997	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	224	GLN	0	0.006	-0.011	22.001	0.021	0.021	0.000	0.000	0.000	0.000
42	A	225	GLU	-1	-0.824	-0.911	18.420	0.396	0.396	0.000	0.000	0.000	0.000
43	A	226	GLY	0	-0.045	-0.024	16.657	0.002	0.002	0.000	0.000	0.000	0.000
44	A	227	ASP	-1	-0.780	-0.831	17.363	0.155	0.155	0.000	0.000	0.000	0.000
45	A	228	VAL	0	-0.009	-0.016	18.216	0.020	0.020	0.000	0.000	0.000	0.000
46	A	229	VAL	0	0.010	-0.006	20.758	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	230	LEU	0	0.001	0.025	23.708	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	231	LYS	1	0.940	0.961	25.979	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	232	ILE	0	0.060	0.034	26.715	0.006	0.006	0.000	0.000	0.000	0.000
50	A	233	ASN	0	-0.053	-0.054	30.794	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	234	GLY	0	-0.015	-0.003	33.810	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	235	THR	0	-0.017	0.011	31.369	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	236	VAL	0	-0.018	-0.020	28.214	0.008	0.008	0.000	0.000	0.000	0.000
54	A	237	THR	0	-0.005	-0.039	24.925	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	238	GLU	-1	-0.921	-0.954	22.440	0.064	0.064	0.000	0.000	0.000	0.000
56	A	239	ASN	0	-0.049	-0.038	22.365	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	240	MET	0	-0.050	0.020	23.570	0.003	0.003	0.000	0.000	0.000	0.000
58	A	241	SER	0	-0.012	-0.037	22.791	0.022	0.022	0.000	0.000	0.000	0.000
59	A	242	LEU	0	0.067	0.006	20.099	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	243	THR	0	0.018	0.003	23.111	0.005	0.005	0.000	0.000	0.000	0.000
61	A	244	ASP	-1	-0.818	-0.860	26.237	0.103	0.103	0.000	0.000	0.000	0.000
62	A	245	ALA	0	0.034	0.004	25.097	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	246	LYS	1	0.918	0.954	23.466	-0.248	-0.248	0.000	0.000	0.000	0.000
64	A	247	THR	0	0.028	0.019	27.972	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	248	LEU	0	-0.033	-0.029	30.158	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	249	ILE	0	-0.011	-0.002	27.290	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	250	GLU	-1	-0.915	-0.946	30.573	0.134	0.134	0.000	0.000	0.000	0.000
68	A	251	ARG	1	0.892	0.948	33.706	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	252	SER	0	-0.056	-0.038	34.438	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	253	LYS	1	0.917	0.953	36.533	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	254	GLY	0	0.038	0.029	37.762	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	255	LYS	1	0.950	0.981	37.450	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	256	LEU	0	0.057	0.033	29.851	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	257	LYS	1	0.895	0.951	33.826	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	258	MET	0	0.031	0.009	28.397	0.002	0.002	0.000	0.000	0.000	0.000
76	A	259	VAL	0	-0.025	0.001	28.392	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	260	VAL	0	0.055	0.026	24.421	0.004	0.004	0.000	0.000	0.000	0.000
78	A	261	GLN	0	-0.041	-0.018	20.843	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	262	ARG	1	0.890	0.903	16.215	-0.204	-0.204	0.000	0.000	0.000	0.000

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