FMO DATABASE

FMODB ID: 5JZ9Z

Calculation Name: 1TBX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TBX

Chain ID: A

ChEMBL ID:

UniProt ID: P20222

Base Structure: X-ray

Registration Date: 2023-09-20

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-723747.961599
FMO2-HF: Nuclear repulsion	685654.826465
FMO2-HF: Total energy	-38093.135134
FMO2-MP2: Total energy	-38207.330439

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-0.331	1.141	-0.009	-0.861	-0.602	0.004

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.001

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	5	PRO	0	0.005	0.009	3.868	-2.231	-0.773	-0.008	-0.854	-0.596	0.004
4	A	6	PHE	0	0.007	0.000	6.201	0.489	0.489	0.000	0.000	0.000	0.000
5	A	7	PHE	0	-0.062	-0.020	8.577	0.202	0.202	0.000	0.000	0.000	0.000
6	A	8	TYR	0	0.082	0.050	6.854	-0.762	-0.762	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.037	-0.007	6.056	0.379	0.379	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.839	-0.933	8.749	-0.818	-0.818	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.009	0.011	11.285	0.144	0.144	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.001	0.000	7.988	0.147	0.147	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.005	-0.004	11.658	0.128	0.128	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.004	-0.005	13.983	0.067	0.067	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.018	-0.011	15.461	0.053	0.053	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.102	-0.101	13.934	0.022	0.022	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.016	0.005	17.207	0.034	0.034	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.014	0.014	19.846	0.015	0.015	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.873	-0.931	22.059	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.106	-0.058	21.390	0.040	0.040	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.734	-0.862	23.544	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.013	0.014	25.378	0.009	0.009	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.070	-0.021	20.211	0.014	0.014	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.041	0.011	23.418	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.014	-0.037	18.650	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	TYR	0	0.014	0.007	16.436	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.815	-0.904	17.865	0.133	0.133	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.043	-0.011	16.271	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.059	-0.048	10.309	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.862	0.910	13.586	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.882	0.939	14.804	0.016	0.016	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.036	0.016	10.345	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.013	0.009	9.545	0.251	0.251	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.038	-0.014	10.574	0.141	0.141	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.819	-0.875	11.686	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.036	-0.022	7.462	-0.142	-0.142	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.015	0.006	6.167	0.067	0.067	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.019	0.008	5.017	1.276	1.290	-0.001	-0.007	-0.006	0.000
37	A	39	SER	0	0.069	0.049	6.506	-0.373	-0.373	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.058	0.022	8.628	-0.166	-0.166	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.038	0.027	10.366	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.045	0.008	5.715	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.022	-0.011	8.944	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.012	-0.022	11.224	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.895	-0.930	11.537	-0.275	-0.275	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.003	0.002	11.112	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.816	0.894	13.085	0.070	0.070	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.921	0.958	16.389	0.166	0.166	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.052	0.028	14.881	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.026	0.011	15.362	0.022	0.022	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.061	-0.024	18.299	0.025	0.025	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.028	-0.021	19.929	0.027	0.027	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.906	-0.936	18.836	-0.268	-0.268	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.024	-0.009	21.524	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.018	-0.035	19.497	0.011	0.011	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.012	-0.003	19.338	0.012	0.012	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.937	0.974	22.479	0.107	0.107	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.756	-0.855	22.015	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.815	0.916	25.036	0.053	0.053	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.034	0.038	27.666	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.792	-0.865	29.569	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.941	0.957	30.466	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.030	0.011	31.579	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.854	-0.911	25.528	0.052	0.052	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.861	0.924	24.221	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.840	0.917	24.178	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.020	0.017	19.201	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.006	-0.037	23.574	0.006	0.006	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.001	0.012	21.170	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.056	-0.020	24.437	0.021	0.021	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.871	-0.940	26.254	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.912	0.945	23.002	0.233	0.233	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.005	0.002	22.081	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.845	0.912	22.489	0.097	0.097	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.012	0.011	24.632	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.011	0.006	17.105	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.056	0.019	19.411	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.029	0.033	20.161	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.052	-0.033	21.185	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.004	-0.002	15.114	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.881	0.943	16.732	0.153	0.153	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.031	0.021	18.400	0.011	0.011	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.002	0.023	16.267	0.007	0.007	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.015	0.004	12.458	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.780	-0.879	14.778	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.028	-0.024	17.385	0.042	0.042	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.013	-0.006	8.203	0.125	0.125	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.789	0.889	13.267	0.123	0.123	0.000	0.000	0.000	0.000
87	A	89	GLN	0	0.016	0.006	14.599	0.059	0.059	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.028	-0.003	15.484	0.030	0.030	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.916	0.953	10.192	0.532	0.532	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.923	0.954	14.461	0.083	0.083	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.903	0.949	17.166	0.146	0.146	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.001	-0.001	16.987	0.028	0.028	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.028	0.020	12.595	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.030	-0.014	17.168	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)