FMO DATABASE

FMODB ID: 3Q5JL

Calculation Name: 4QXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QXZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1411048.005594
FMO2-HF: Nuclear repulsion	1351017.381829
FMO2-HF: Total energy	-60030.623765
FMO2-MP2: Total energy	-60205.387042

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.
-14.057	-5.823	2.339	-5.084	-5.49	0.028

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 : 0.028 / q_NPA : 0.011

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	1	MET	0	-0.057	-0.007	2.462	-10.604	-3.221	0.805	-4.120	-4.069	0.027
4	A	2	LYS	1	0.876	0.909	4.399	-0.132	-0.060	-0.001	-0.026	-0.045	0.000
5	A	3	THR	0	0.002	0.007	6.328	-0.282	-0.282	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.019	0.008	1.959	-0.912	-0.133	1.535	-0.938	-1.376	0.001
7	A	5	LYS	1	0.918	0.960	7.294	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	6	ALA	0	-0.033	-0.012	9.955	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.029	-0.027	12.122	0.063	0.063	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.833	0.893	14.251	0.086	0.086	0.000	0.000	0.000	0.000
11	A	9	PHE	0	0.056	0.028	15.262	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	10	GLN	0	-0.035	-0.034	17.809	0.018	0.018	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.010	0.010	19.720	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.032	-0.004	21.382	0.027	0.027	0.000	0.000	0.000	0.000
15	A	13	ASN	0	0.044	0.018	24.078	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.820	-0.922	26.883	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.025	0.002	29.011	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.073	0.025	26.097	0.010	0.010	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.880	0.945	26.963	0.069	0.069	0.000	0.000	0.000	0.000
20	A	18	ILE	0	0.048	0.024	22.480	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	19	ILE	0	-0.012	-0.003	24.902	0.015	0.015	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.786	-0.854	19.989	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	21	TYR	0	-0.032	-0.028	21.887	0.015	0.015	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.899	-0.949	21.307	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.085	-0.036	16.462	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.944	-0.969	20.488	0.021	0.021	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.907	-0.968	17.359	0.042	0.042	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.043	0.010	15.339	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.042	0.005	11.506	0.021	0.021	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.026	0.005	8.821	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.043	-0.024	9.231	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	30	ASN	0	-0.005	-0.008	7.218	0.058	0.058	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.848	0.906	9.869	0.386	0.386	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.761	-0.858	9.598	-1.062	-1.062	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.936	-0.953	13.276	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.027	-0.004	16.043	0.050	0.050	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.021	0.027	16.328	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	36	THR	0	-0.034	-0.057	16.557	0.028	0.028	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.043	0.048	14.275	0.028	0.028	0.000	0.000	0.000	0.000
40	A	38	TRP	0	-0.030	-0.034	5.873	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.031	-0.001	13.121	0.069	0.069	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.001	0.015	13.560	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.849	-0.920	15.166	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.006	0.001	16.529	0.005	0.005	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.018	-0.007	18.850	0.007	0.007	0.000	0.000	0.000	0.000
46	A	44	ILE	0	0.043	0.029	21.937	0.005	0.005	0.000	0.000	0.000	0.000
47	A	45	SER	0	0.069	0.029	24.307	0.004	0.004	0.000	0.000	0.000	0.000
48	A	46	ASN	0	0.035	0.000	28.022	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.854	-0.919	30.564	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	48	HIS	1	0.822	0.911	27.849	0.052	0.052	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.038	0.002	29.468	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.876	-0.948	31.033	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.026	-0.003	28.894	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.027	-0.003	23.792	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.814	0.901	28.373	0.072	0.072	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.891	-0.949	31.162	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	55	TYR	0	-0.044	-0.041	26.127	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.030	-0.015	27.950	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.834	-0.895	29.052	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	58	ASN	0	-0.074	-0.033	31.928	0.004	0.004	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.978	-0.979	28.582	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.084	-0.031	27.214	0.000	0.000	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.019	0.013	23.863	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.052	-0.023	22.338	0.015	0.015	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.724	-0.813	20.167	-0.290	-0.290	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.016	-0.015	16.421	0.027	0.027	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.751	0.851	15.806	0.212	0.212	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.029	0.013	11.587	0.043	0.043	0.000	0.000	0.000	0.000
69	A	67	VAL	0	-0.007	0.018	11.647	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.043	0.017	5.672	0.046	0.046	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.027	-0.009	6.372	0.048	0.048	0.000	0.000	0.000	0.000
72	A	70	ARG	1	0.937	0.938	9.357	-0.539	-0.539	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.048	0.022	12.103	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.014	-0.011	14.640	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	73	ASN	0	-0.071	-0.032	8.924	0.113	0.113	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.854	-0.932	11.269	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	75	PRO	0	-0.100	-0.045	10.893	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.010	0.021	9.348	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.020	-0.017	11.426	0.100	0.100	0.000	0.000	0.000	0.000
80	A	78	PHE	0	-0.003	-0.019	10.025	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.872	-0.926	15.638	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.042	-0.042	18.291	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	81	THR	0	0.090	0.057	20.228	0.019	0.019	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.004	-0.001	22.041	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.850	0.920	21.104	0.225	0.225	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.033	-0.029	23.873	0.013	0.013	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.022	0.016	24.596	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.874	0.954	23.196	0.086	0.086	0.000	0.000	0.000	0.000
89	A	87	ASN	0	0.002	-0.006	27.863	0.003	0.003	0.000	0.000	0.000	0.000
90	A	88	PHE	0	-0.003	-0.007	25.596	0.004	0.004	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.932	0.962	31.247	0.000	0.000	0.000	0.000	0.000	0.000
92	A	90	THR	0	0.031	0.005	31.120	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.008	0.009	26.528	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	92	MET	0	-0.031	0.006	25.923	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	SER	0	-0.059	-0.030	22.548	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	94	ILE	0	0.018	0.006	22.054	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.004	0.004	18.902	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	96	PHE	0	0.019	-0.010	18.094	0.010	0.010	0.000	0.000	0.000	0.000
99	A	97	GLU	-1	-0.817	-0.899	17.943	-0.293	-0.293	0.000	0.000	0.000	0.000
100	A	98	CYS	0	-0.069	-0.027	14.781	0.015	0.015	0.000	0.000	0.000	0.000
101	A	99	HIS	0	0.036	0.018	15.106	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	100	ILE	0	-0.046	-0.017	8.895	0.012	0.012	0.000	0.000	0.000	0.000
103	A	101	TYR	0	-0.047	-0.054	13.107	0.037	0.037	0.000	0.000	0.000	0.000
104	A	102	THR	0	-0.008	-0.007	12.579	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.014	0.003	14.522	0.039	0.039	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.785	0.857	17.454	0.179	0.179	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.043	0.001	17.868	0.034	0.034	0.000	0.000	0.000	0.000
108	A	106	GLN	0	0.013	0.006	21.311	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	107	TYR	0	-0.001	-0.003	22.085	0.012	0.012	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.022	0.003	24.172	0.007	0.007	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.836	-0.937	26.635	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	110	SER	0	0.026	0.008	26.966	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	LEU	0	-0.040	-0.012	26.437	0.004	0.004	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.053	-0.042	28.895	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.945	-0.968	31.919	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.047	0.024	30.120	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.045	-0.035	31.083	0.006	0.006	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.015	-0.014	34.602	0.006	0.006	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.892	-0.924	36.447	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.897	-0.926	35.123	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.037	-0.022	38.460	0.003	0.003	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.074	-0.029	35.629	0.005	0.005	0.000	0.000	0.000	0.000
123	A	121	SER	0	0.028	-0.005	39.517	0.001	0.001	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.017	0.004	40.734	0.001	0.001	0.000	0.000	0.000	0.000
125	A	123	GLU	-1	-0.809	-0.900	38.958	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.809	-0.899	37.806	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.006	0.022	34.963	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.861	0.894	34.283	0.018	0.018	0.000	0.000	0.000	0.000
129	A	127	LYS	1	0.836	0.924	32.987	0.035	0.035	0.000	0.000	0.000	0.000
130	A	128	SER	0	0.002	-0.021	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.044	0.036	28.748	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	130	ASN	0	0.023	0.003	28.467	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.755	0.884	27.123	0.070	0.070	0.000	0.000	0.000	0.000
134	A	132	MET	0	-0.014	0.002	26.030	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	133	MET	0	0.017	0.018	23.809	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	134	GLN	0	-0.032	-0.008	21.618	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	135	SER	0	-0.039	-0.030	20.894	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	136	LYS	1	0.884	0.949	17.798	0.114	0.114	0.000	0.000	0.000	0.000
139	A	137	PRO	0	0.009	0.031	21.568	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.911	0.966	20.369	0.297	0.297	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.022	0.005	23.957	0.018	0.018	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.852	0.890	26.880	0.089	0.089	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.823	-0.881	28.002	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.859	-0.910	23.089	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.849	0.940	26.574	0.145	0.145	0.000	0.000	0.000	0.000
146	A	144	LEU	0	0.001	0.005	29.325	0.006	0.006	0.000	0.000	0.000	0.000

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