FMO DATABASE

FMODB ID: 8989Y

Calculation Name: 1ZTD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZTD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U363

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1034131.972155
FMO2-HF: Nuclear repulsion	987040.695224
FMO2-HF: Total energy	-47091.276931
FMO2-MP2: Total energy	-47232.247653

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-35.526	-39.539	31.196	-15.493	-11.69	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.080

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	3	ILE	0	-0.050	-0.022	2.131	-7.775	-4.372	3.984	-3.403	-3.985	0.033
4	A	4	ASP	-1	-0.838	-0.905	3.796	1.617	1.925	0.009	0.008	-0.325	0.001
5	A	5	LYS	1	0.906	0.919	5.488	-1.103	-1.103	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.019	0.020	7.796	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.000	-0.007	9.624	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.015	0.013	8.209	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.941	0.970	10.289	-0.290	-0.290	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.010	0.017	13.116	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.021	13.640	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.922	-0.963	14.234	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.066	-0.027	15.779	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.011	0.010	18.045	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	0.000	16.618	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.007	-0.014	18.653	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.020	0.018	21.487	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.022	0.008	20.967	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.022	0.003	22.672	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.015	-0.020	24.521	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.004	0.016	27.110	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.034	0.011	27.297	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	-0.017	28.389	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	0.005	30.228	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.875	-0.948	32.395	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.052	-0.018	32.242	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.026	33.271	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.012	0.027	36.099	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.913	0.948	35.958	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.007	-0.004	34.539	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.034	-0.022	31.288	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.035	0.013	28.492	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.868	-0.920	26.272	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.972	0.988	21.328	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.024	0.019	18.104	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.034	-0.011	18.626	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.060	0.021	11.437	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	-0.013	14.763	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.015	-0.020	16.853	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.028	0.027	13.654	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.026	-0.015	13.069	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.018	0.008	13.992	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.023	16.710	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.003	-0.002	10.145	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.931	-0.962	14.621	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.048	-0.016	16.224	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.005	-0.001	16.959	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.056	-0.021	17.508	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.073	0.033	13.240	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.021	-0.007	11.265	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.910	0.938	11.522	0.048	0.048	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.026	0.023	11.065	0.063	0.063	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.035	0.016	6.764	0.056	0.056	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.927	0.934	3.911	-1.654	-1.427	0.000	-0.032	-0.196	0.000
55	A	55	ARG	1	0.967	0.964	6.058	-0.422	-0.422	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.018	-0.008	2.282	-1.479	-0.341	2.039	-1.251	-1.925	0.003
57	A	57	ASP	-1	-0.713	-0.831	1.586	-26.325	-35.458	25.165	-10.785	-5.246	-0.094
58	A	58	LYS	1	0.816	0.923	4.476	1.203	1.247	-0.001	-0.030	-0.013	0.000
59	A	59	HIS	0	-0.007	-0.010	7.665	0.173	0.173	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.011	0.013	5.039	0.196	0.196	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.922	6.952	0.385	0.385	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.025	0.012	9.143	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.784	-0.889	6.602	0.208	0.208	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.009	-0.015	5.445	0.262	0.262	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.001	-0.006	7.630	0.097	0.097	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.879	-0.945	10.872	0.098	0.098	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.013	-0.003	8.501	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.050	-0.014	10.439	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.027	-0.002	12.295	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.004	0.004	13.106	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.938	0.973	9.753	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.032	0.013	14.821	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.013	0.005	17.855	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.043	-0.025	15.627	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.049	-0.011	18.646	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.002	0.013	20.526	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.038	-0.013	19.249	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.010	-0.019	20.753	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.006	0.017	23.557	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.853	-0.939	25.343	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	ARG	1	1.012	0.986	26.334	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.812	-0.876	26.532	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.035	0.009	23.165	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.010	0.005	25.043	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.856	-0.917	27.443	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.023	-0.004	24.422	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.004	0.005	22.530	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.826	0.892	26.166	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.812	0.910	29.797	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.048	-0.025	26.941	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.061	0.002	26.916	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.028	0.007	29.672	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.050	0.015	31.693	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.863	-0.944	30.176	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.059	-0.016	27.747	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.061	-0.030	29.795	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.803	-0.890	31.187	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.024	-0.023	27.166	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.066	-0.057	28.098	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.917	0.956	27.994	0.040	0.040	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.874	0.951	25.023	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.935	0.964	21.000	0.073	0.073	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.766	-0.850	22.156	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.022	0.017	23.841	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.024	0.011	21.112	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.018	0.002	19.987	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.792	0.861	20.853	0.058	0.058	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.016	0.015	23.648	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.019	-0.014	18.390	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.005	0.002	19.421	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.041	0.014	20.406	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.011	0.012	20.046	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.018	-0.015	14.865	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.014	17.869	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.062	0.035	20.071	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.022	-0.013	16.334	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.064	-0.044	16.133	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.890	-0.947	17.352	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.804	0.875	20.824	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.035	-0.003	14.775	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.014	-0.009	13.626	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.046	-0.030	19.355	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.041	-0.029	20.751	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.108	-0.043	17.582	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.029	0.023	21.810	0.001	0.001	0.000	0.000	0.000	0.000

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