FMO DATABASE

FMODB ID: LZKL9

Calculation Name: 1Z4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KBG0

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1430907.260339
FMO2-HF: Nuclear repulsion	1370098.374965
FMO2-HF: Total energy	-60808.885375
FMO2-MP2: Total energy	-60984.278633

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:4:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

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.
-4.102	-0.011	-0.03	-1.95	-2.11	0.006

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.005

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	6	THR	0	-0.010	0.009	3.670	-4.638	-1.013	-0.031	-1.855	-1.738	0.006
4	A	7	ILE	0	-0.022	-0.012	5.417	0.381	0.381	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.812	0.879	8.996	0.191	0.191	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.825	-0.906	11.736	-0.361	-0.361	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.038	-0.020	14.821	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.030	-0.027	16.216	0.002	0.002	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.797	-0.914	18.609	-0.164	-0.164	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.021	0.000	18.674	0.024	0.024	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.698	-0.808	14.971	-0.197	-0.197	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.037	-0.018	17.832	0.019	0.019	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.805	-0.891	20.565	0.049	0.049	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.084	0.034	14.821	0.029	0.029	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.020	-0.007	16.811	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.005	-0.001	18.448	0.010	0.010	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.002	0.008	19.274	0.019	0.019	0.000	0.000	0.000	0.000
18	A	21	MET	0	0.001	0.004	12.606	0.008	0.008	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.044	-0.024	18.097	0.010	0.010	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.010	-0.019	20.863	0.008	0.008	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.878	-0.923	18.876	0.126	0.126	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.753	-0.827	20.014	0.063	0.063	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.015	-0.009	20.967	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.059	-0.038	23.284	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.035	0.014	23.583	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.923	0.982	22.484	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.866	0.929	26.038	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.827	0.898	27.833	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.853	-0.876	24.177	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.841	0.921	27.510	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.016	-0.033	22.503	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.856	-0.935	26.603	0.015	0.015	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.866	0.955	22.867	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.028	-0.010	29.154	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.038	0.023	24.573	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.006	0.015	28.375	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.036	-0.002	30.010	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.030	-0.010	31.365	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.040	-0.014	25.780	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.008	0.000	27.376	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.911	0.943	28.770	0.043	0.043	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.047	0.033	27.875	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.025	0.017	20.717	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.945	0.965	25.685	0.082	0.082	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.843	-0.902	27.974	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.024	-0.014	23.519	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.832	0.909	22.671	0.193	0.193	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.773	0.873	24.819	0.106	0.106	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.863	-0.913	27.272	-0.183	-0.183	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.897	0.933	21.403	0.327	0.327	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.042	-0.016	24.085	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.020	0.017	24.828	0.007	0.007	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.705	-0.811	19.611	-0.410	-0.410	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.019	0.013	19.282	0.019	0.019	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.032	-0.012	13.212	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.010	-0.001	12.446	0.069	0.069	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.016	0.002	7.481	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.061	-0.038	7.874	0.017	0.017	0.000	0.000	0.000	0.000
59	A	62	ASN	0	0.001	-0.005	5.946	0.611	0.611	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.039	0.021	6.758	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.944	-0.989	8.426	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.880	-0.912	9.493	0.238	0.238	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.031	-0.015	10.035	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.019	-0.017	6.222	0.025	0.025	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.020	-0.022	9.680	0.026	0.026	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.017	0.011	11.085	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.004	0.005	14.204	0.040	0.040	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.017	0.001	16.840	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.003	-0.006	18.842	0.014	0.014	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.003	0.009	21.212	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.017	-0.007	20.236	0.011	0.011	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.012	-0.018	26.186	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.040	0.043	29.866	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.005	-0.011	30.240	0.016	0.016	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.081	0.034	35.045	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.010	0.011	34.909	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.008	-0.009	33.297	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.016	0.007	35.128	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.017	0.012	36.437	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.011	-0.002	31.159	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	TRP	0	0.030	0.007	28.359	0.007	0.007	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.834	0.909	27.353	0.100	0.100	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.061	0.028	22.419	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.040	-0.022	24.242	0.020	0.020	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.001	0.005	17.567	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.891	-0.957	20.905	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.041	-0.035	20.224	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.006	0.004	14.286	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.882	0.952	15.320	0.046	0.046	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.052	-0.036	9.576	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.086	0.043	10.564	0.019	0.019	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.025	-0.026	12.196	0.043	0.043	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.018	-0.002	12.779	0.028	0.028	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.015	0.006	7.773	0.063	0.063	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.900	0.943	8.868	-0.205	-0.205	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.015	0.006	10.735	0.051	0.051	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.035	0.026	5.290	0.030	0.030	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.020	0.009	5.178	0.200	0.249	-0.001	0.000	-0.048	0.000
99	A	102	ILE	0	0.006	0.017	4.744	-0.144	-0.077	-0.001	-0.005	-0.060	0.000
100	A	103	GLY	0	0.032	0.016	6.737	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.043	0.008	9.549	-0.054	-0.054	0.000	0.000	0.000	0.000
102	A	105	GLN	0	-0.008	-0.006	3.496	-0.412	-0.062	0.003	-0.090	-0.264	0.000
103	A	106	LEU	0	0.014	0.020	8.592	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.014	-0.005	10.752	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.025	-0.015	11.226	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	TRP	0	0.047	0.023	9.847	0.075	0.075	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.008	-0.004	12.572	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.013	-0.011	15.755	0.024	0.024	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.827	-0.891	14.368	-0.411	-0.411	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.828	0.910	16.188	0.559	0.559	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.018	-0.028	17.692	0.032	0.032	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.812	0.882	18.280	0.382	0.382	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.922	-0.957	16.147	-0.643	-0.643	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.749	0.854	20.369	0.381	0.381	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.007	0.015	23.538	0.026	0.026	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.105	-0.034	24.400	0.029	0.029	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.024	-0.028	25.759	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.050	-0.016	25.782	0.012	0.012	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.007	0.010	19.392	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.010	-0.008	23.801	0.025	0.025	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.050	0.023	19.894	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.014	0.006	24.112	0.010	0.010	0.000	0.000	0.000	0.000
123	A	126	THR	0	0.010	0.003	21.310	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.876	-0.951	24.039	0.028	0.028	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.898	0.914	25.259	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.027	-0.007	27.183	0.013	0.013	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.747	0.845	20.686	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.038	0.015	22.840	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.827	-0.906	18.891	0.177	0.177	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.042	-0.013	19.075	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.015	0.014	20.006	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.939	0.941	19.855	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.049	-0.014	12.775	0.009	0.009	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.034	-0.003	17.022	0.003	0.003	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.894	-0.948	19.315	0.031	0.031	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.074	-0.040	15.995	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.056	-0.020	13.891	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.008	0.020	17.919	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.056	-0.026	18.394	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.983	0.976	22.995	0.032	0.032	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.024	0.020	26.478	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.042	-0.046	27.908	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.011	0.013	30.315	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.794	-0.862	30.963	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.018	-0.011	30.209	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.026	-0.009	31.229	0.006	0.006	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.910	0.939	27.683	0.036	0.036	0.000	0.000	0.000	0.000
148	A	151	MET	0	0.022	0.012	34.072	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.007	0.014	31.362	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.049	0.030	36.573	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)