FMO DATABASE

FMODB ID: 3QN4L

Calculation Name: 4Z5V-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z5V

Chain ID: A

ChEMBL ID:

UniProt ID: P19738

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1649181.605703
FMO2-HF: Nuclear repulsion	1582912.576161
FMO2-HF: Total energy	-66269.029542
FMO2-MP2: Total energy	-66460.368902

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
8.205	-0.827	24.013	-8.652	-6.328	-0.03

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : -0.039

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	8	ASN	0	-0.118	-0.077	3.615	0.781	2.205	0.010	-0.674	-0.760	0.000
4	A	9	HIS	0	0.042	0.036	3.812	0.825	0.957	0.001	-0.022	-0.111	0.000
5	A	10	PHE	0	-0.006	0.000	3.520	-1.168	-0.696	0.016	-0.324	-0.164	-0.002
6	A	11	ILE	0	0.046	0.032	5.868	0.057	0.057	0.000	0.000	0.000	0.000
7	A	12	ASN	0	0.004	-0.007	8.811	0.022	0.022	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.068	0.028	11.734	0.028	0.028	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.005	0.020	15.023	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.021	-0.010	17.629	0.016	0.016	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.038	-0.031	20.505	0.004	0.004	0.000	0.000	0.000	0.000
12	A	17	GLN	0	0.066	0.035	21.304	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	18	PHE	0	0.018	0.021	21.718	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	SER	0	0.014	-0.003	25.896	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.023	0.014	29.100	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	21	PHE	0	-0.005	-0.007	21.832	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	22	MET	0	-0.001	0.004	24.321	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.002	0.009	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.901	0.947	28.427	0.005	0.005	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.001	0.005	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.018	0.013	26.617	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.931	0.983	28.762	0.028	0.028	0.000	0.000	0.000	0.000
23	A	28	LEU	0	0.010	0.004	25.445	0.000	0.000	0.000	0.000	0.000	0.000
24	A	29	GLN	0	-0.012	-0.043	23.421	0.003	0.003	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.070	-0.034	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.036	0.005	31.500	0.003	0.003	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.031	-0.007	25.938	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	VAL	0	-0.019	-0.017	30.105	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.967	-0.975	32.307	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	35	MET	0	-0.102	-0.048	33.085	0.003	0.003	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.011	0.004	34.230	0.000	0.000	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.037	-0.024	29.323	0.000	0.000	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.897	-0.931	29.011	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	39	CYS	0	-0.098	-0.050	24.841	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.978	0.994	20.809	0.194	0.194	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.006	-0.015	22.620	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	42	GLN	0	-0.008	0.012	15.831	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.952	0.958	20.988	0.111	0.111	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.008	0.016	18.626	0.013	0.013	0.000	0.000	0.000	0.000
40	A	45	PRO	0	0.012	0.007	17.847	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.031	-0.017	12.201	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.027	0.015	13.451	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.041	-0.009	7.676	0.061	0.061	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.066	0.025	9.798	0.064	0.064	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.006	0.011	6.120	0.343	0.343	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.007	0.053	1.988	5.189	-2.226	13.741	-4.308	-2.017	-0.002
47	A	52	LEU	0	0.030	-0.015	2.251	3.460	0.358	9.565	-4.069	-2.395	-0.017
48	A	53	ASP	-1	-0.911	-0.923	2.843	-1.550	-2.877	0.648	1.075	-0.397	-0.008
49	A	54	ILE	0	-0.033	-0.006	4.040	0.186	0.281	0.003	-0.022	-0.076	0.000
50	A	55	LYS	1	0.995	0.992	7.530	-0.119	-0.119	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.018	-0.004	10.900	0.029	0.029	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.954	-0.969	13.600	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.038	0.005	9.963	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	59	TYR	0	0.024	0.004	10.906	0.032	0.032	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.938	0.983	13.466	0.018	0.018	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.023	-0.004	14.035	0.023	0.023	0.000	0.000	0.000	0.000
57	A	62	VAL	0	0.041	0.029	9.417	0.033	0.033	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.928	-0.969	12.356	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.074	-0.049	15.382	0.004	0.004	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.035	0.026	12.932	0.004	0.004	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.019	0.001	11.819	0.008	0.008	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.078	-0.048	14.978	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.773	-0.876	17.668	0.154	0.154	0.000	0.000	0.000	0.000
64	A	69	ILE	0	0.009	0.004	15.064	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.044	-0.025	18.127	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.901	-0.938	20.310	0.049	0.049	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.933	-0.970	21.520	0.095	0.095	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.040	-0.019	19.583	0.003	0.003	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.007	-0.030	22.486	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.020	0.010	22.905	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.069	-0.068	19.035	0.004	0.004	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.905	-0.936	22.567	0.037	0.037	0.000	0.000	0.000	0.000
73	A	78	GLY	0	-0.008	-0.007	25.440	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.936	-0.963	25.414	0.027	0.027	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.002	0.004	20.280	0.006	0.006	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.106	-0.068	22.800	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	82	PHE	0	0.023	-0.001	19.759	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.908	-0.966	22.877	0.019	0.019	0.000	0.000	0.000	0.000
79	A	84	ASN	0	-0.010	-0.007	22.260	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.037	-0.001	22.997	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	86	HIS	1	0.845	0.924	18.309	0.016	0.016	0.000	0.000	0.000	0.000
82	A	87	MET	0	0.031	0.006	21.374	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.032	-0.013	13.699	0.014	0.014	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.013	0.011	17.026	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.952	0.974	17.809	0.186	0.186	0.000	0.000	0.000	0.000
86	A	91	CYS	0	-0.043	-0.021	15.987	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.038	0.029	19.224	0.015	0.015	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.022	-0.009	16.453	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.013	-0.014	19.327	0.011	0.011	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.778	-0.887	18.472	0.018	0.018	0.000	0.000	0.000	0.000
91	A	96	VAL	0	-0.056	-0.041	16.992	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.949	0.979	18.026	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.006	-0.004	19.880	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.002	-0.002	15.358	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.846	-0.933	15.678	0.165	0.165	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.839	-0.910	15.931	0.168	0.168	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.027	0.029	14.134	0.025	0.025	0.000	0.000	0.000	0.000
98	A	103	HIS	1	0.759	0.869	8.534	-0.544	-0.544	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.956	-0.983	12.207	0.328	0.328	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.741	-0.846	13.930	0.259	0.259	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.053	-0.025	10.450	0.020	0.020	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.033	-0.020	8.396	0.088	0.088	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.956	-0.977	10.869	0.299	0.299	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.046	-0.014	14.037	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.008	-0.019	8.281	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.924	0.984	8.157	-0.932	-0.932	0.000	0.000	0.000	0.000
107	A	112	ARG	1	0.869	0.956	12.046	-0.235	-0.235	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.742	0.879	13.267	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.032	-0.027	12.964	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	115	CYS	0	-0.080	-0.039	8.278	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.017	-0.003	5.262	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.047	0.008	4.371	0.297	0.391	0.000	-0.024	-0.069	0.000
113	A	118	ASP	-1	-0.819	-0.922	4.307	0.628	0.554	0.000	-0.026	0.101	0.000
114	A	119	GLN	0	-0.058	-0.049	3.488	-0.225	0.444	0.029	-0.258	-0.440	-0.001
115	A	120	SER	0	0.005	0.011	5.882	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.875	0.952	6.862	-0.229	-0.229	0.000	0.000	0.000	0.000
117	A	122	HIS	0	0.081	0.030	9.755	0.105	0.105	0.000	0.000	0.000	0.000
118	A	123	TRP	0	0.003	0.006	8.202	0.001	0.001	0.000	0.000	0.000	0.000
119	A	124	ILE	0	-0.007	-0.013	10.756	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	125	PRO	0	-0.006	0.026	12.264	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.015	-0.004	11.472	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	127	CYS	0	-0.002	0.007	14.806	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	128	THR	0	0.009	0.010	15.440	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.009	-0.002	17.757	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.026	0.000	20.966	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	GLN	0	-0.020	0.011	17.333	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	132	PHE	0	-0.010	-0.014	20.834	0.007	0.007	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.862	-0.932	22.257	-0.132	-0.132	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-1.023	-1.039	23.882	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.949	-0.990	20.238	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.933	0.991	23.640	0.081	0.081	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.900	-0.944	26.110	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.010	-0.001	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.940	0.978	27.724	0.050	0.050	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.046	0.027	29.781	0.000	0.000	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.069	-0.029	27.808	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	GLN	0	0.009	-0.011	29.351	0.006	0.006	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.020	-0.019	25.509	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	TYR	0	0.044	0.017	27.670	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	HIS	0	-0.056	-0.052	25.991	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	146	LYS	1	0.927	0.990	26.440	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.905	-0.952	24.802	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	148	PRO	0	-0.001	0.011	26.065	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	PHE	0	-0.020	-0.009	20.119	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.020	0.014	25.071	0.004	0.004	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.012	0.016	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.918	0.938	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	153	HIS	0	0.062	0.026	30.894	0.003	0.003	0.000	0.000	0.000	0.000
149	A	154	ASN	0	-0.050	-0.016	33.723	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.027	-0.040	32.066	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.041	0.023	31.740	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.033	-0.016	31.506	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	THR	0	-0.085	-0.023	26.589	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.867	-0.947	24.901	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	160	ALA	0	-0.028	0.002	20.822	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	GLY	0	-0.003	-0.013	18.962	0.013	0.013	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.040	-0.022	13.243	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.884	-0.923	13.497	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.009	0.003	8.017	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	165	VAL	0	0.012	0.011	9.659	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.925	0.930	8.677	0.504	0.504	0.000	0.000	0.000	0.000
162	A	167	ILE	0	-0.044	-0.020	8.519	0.096	0.096	0.000	0.000	0.000	0.000
163	A	168	NME	0	0.006	0.024	6.978	-0.465	-0.465	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )