FMO DATABASE

FMODB ID: R88Z8

Calculation Name: 1Z94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z94

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NY36

Base Structure: X-ray

Registration Date: 2023-09-21

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1291858.128969
FMO2-HF: Nuclear repulsion	1236679.952896
FMO2-HF: Total energy	-55178.176073
FMO2-MP2: Total energy	-55339.340859

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-9.185	-5.675	-0.015	-1.64	-1.854	0.002

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.036

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

Sort

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	4	THR	0	-0.002	-0.003	3.405	-1.520	1.421	-0.026	-1.498	-1.416	0.002
4	A	5	ILE	0	-0.007	0.014	5.062	0.453	0.555	-0.001	-0.004	-0.097	0.000
5	A	6	ARG	1	0.916	0.954	7.746	-1.170	-1.170	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.017	-0.008	10.804	0.001	0.001	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.037	0.020	14.203	0.049	0.049	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.873	0.929	16.927	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.050	0.045	21.006	0.003	0.003	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.020	-0.015	23.953	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.017	0.018	26.899	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.008	-0.008	29.620	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.015	-0.002	30.212	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.069	0.023	28.280	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.857	-0.935	28.717	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.830	0.918	30.926	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.033	0.014	24.854	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.022	0.019	26.222	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.974	0.976	27.174	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.013	0.020	26.858	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.004	-0.004	19.948	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.041	-0.013	24.816	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.885	-0.931	27.522	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.028	0.014	29.370	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.015	-0.013	30.421	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.036	-0.007	29.196	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.010	-0.011	24.000	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.011	-0.003	26.289	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.909	0.963	28.477	0.035	0.035	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.043	-0.045	20.831	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.032	0.026	19.976	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.031	0.021	21.587	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.031	0.025	19.254	0.019	0.019	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.873	-0.953	22.114	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.051	-0.018	23.816	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.048	-0.015	20.786	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.005	0.016	25.586	0.017	0.017	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.011	-0.019	25.595	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.921	0.989	27.379	0.145	0.145	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.036	-0.006	27.612	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.118	-0.047	27.489	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.926	-0.969	28.322	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	44	HIS	0	0.006	-0.009	28.040	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.832	-0.871	29.218	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.015	0.007	28.297	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.832	0.877	28.939	0.067	0.067	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.034	0.025	25.976	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.009	0.008	25.957	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.024	-0.006	27.042	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.020	-0.017	25.434	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.005	-0.003	19.044	0.014	0.014	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.859	0.919	23.971	0.215	0.215	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.013	0.011	22.657	0.028	0.028	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.863	-0.950	24.127	-0.205	-0.205	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.041	0.013	19.497	0.025	0.025	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.034	-0.031	23.956	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.021	0.027	23.999	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.025	-0.024	25.697	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.022	-0.005	28.413	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.003	-0.007	25.800	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.073	0.041	28.126	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.084	-0.045	21.809	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.924	0.960	24.967	0.202	0.202	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.052	0.032	19.704	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.010	0.004	22.161	0.020	0.020	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.030	0.017	18.961	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.016	-0.006	20.090	0.045	0.045	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.019	0.012	19.711	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.865	0.909	20.696	0.154	0.154	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.049	0.033	21.220	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.046	-0.040	18.529	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.900	-0.945	21.343	0.101	0.101	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.016	-0.015	24.079	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.002	0.018	26.334	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.010	-0.010	27.694	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.041	0.017	28.627	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.977	-0.977	26.262	0.095	0.095	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.835	0.894	20.155	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.006	0.030	21.647	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.958	0.979	16.909	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.032	-0.008	17.981	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.028	0.036	16.439	0.015	0.015	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.890	-0.961	15.084	-0.352	-0.352	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.929	0.970	15.021	0.285	0.285	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.048	0.014	14.354	0.060	0.060	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.931	-0.953	18.048	-0.316	-0.316	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.954	-0.998	17.989	-0.502	-0.502	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.037	-0.005	17.107	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.016	0.009	16.471	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.031	0.005	10.595	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.021	-0.020	14.461	0.089	0.089	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.005	-0.021	11.771	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.879	-0.927	12.746	-0.350	-0.350	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.009	0.020	10.470	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.012	-0.002	11.849	0.117	0.117	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.037	-0.002	12.663	0.047	0.047	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.083	-0.059	14.795	0.023	0.023	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.040	0.025	16.401	0.038	0.038	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.022	-0.021	18.791	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.032	-0.021	20.984	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.059	0.036	24.067	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.003	-0.007	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.000	0.006	26.282	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.034	-0.016	30.597	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	106	CYS	0	-0.025	-0.018	29.837	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.031	0.015	30.875	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.029	-0.018	26.905	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.917	-0.946	22.193	0.201	0.201	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.013	0.002	19.829	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.010	-0.002	17.125	0.035	0.035	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.008	-0.011	14.018	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.019	-0.002	10.380	0.092	0.092	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.021	0.006	10.289	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.901	-0.963	8.004	0.514	0.514	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.030	0.000	6.948	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.039	-0.006	6.667	0.047	0.047	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.030	-0.003	6.321	-1.002	-1.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.842	-0.931	4.031	-6.482	-6.284	0.001	-0.084	-0.116	0.000
119	A	120	ALA	0	-0.053	-0.018	6.157	0.336	0.336	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.040	-0.012	8.495	0.331	0.331	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.035	0.017	6.749	-0.381	-0.381	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.082	0.021	3.475	0.159	0.428	0.011	-0.054	-0.225	0.000
123	A	124	GLU	-1	-0.945	-0.967	6.802	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.031	-0.001	9.230	0.099	0.099	0.000	0.000	0.000	0.000
125	A	126	CYS	0	0.009	0.018	9.619	0.035	0.035	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.028	-0.012	7.604	0.162	0.162	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.012	0.002	12.337	0.044	0.044	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.026	0.019	14.631	0.027	0.027	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.041	0.001	12.786	0.081	0.081	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.072	-0.044	14.942	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.006	-0.001	18.080	0.011	0.011	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.046	0.009	19.209	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.020	-0.023	17.231	0.017	0.017	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.914	0.970	21.325	0.017	0.017	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.082	-0.057	23.966	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.020	-0.003	22.650	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.006	0.000	25.384	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.016	0.006	27.142	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.059	-0.020	28.934	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.019	-0.022	27.738	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.886	-0.945	28.623	0.053	0.053	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.055	-0.010	31.957	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.985	-0.982	35.420	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)