FMO DATABASE

FMODB ID: 89MKY

Calculation Name: 3QHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHP

Chain ID: A

ChEMBL ID:

UniProt ID: O25175

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1627662.483468
FMO2-HF: Nuclear repulsion	1565899.71016
FMO2-HF: Total energy	-61762.773309
FMO2-MP2: Total energy	-61944.843913

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:201:THR)

Summations of interaction energy for fragment #1(A:201:THR)

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.
-15.671	-11.872	13.906	-6.123	-11.582	-0.021

Interaction energy analysis for fragmet #1(A:201:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.026

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	203	PHE	0	0.039	0.027	2.993	-1.161	2.157	0.065	-1.605	-1.778	0.001
4	A	204	LYS	1	0.981	1.001	3.434	1.903	2.814	0.028	-0.393	-0.546	-0.003
5	A	205	ILE	0	0.035	0.017	5.293	0.277	0.306	-0.001	-0.001	-0.027	0.000
6	A	206	ALA	0	0.020	0.018	8.107	0.303	0.303	0.000	0.000	0.000	0.000
7	A	207	MET	0	-0.045	-0.009	11.020	0.012	0.012	0.000	0.000	0.000	0.000
8	A	208	VAL	0	-0.001	-0.003	14.224	0.079	0.079	0.000	0.000	0.000	0.000
9	A	209	GLY	0	0.039	0.017	16.882	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	210	ARG	1	0.921	0.956	19.510	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	211	TYR	0	-0.039	-0.041	15.918	0.012	0.012	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.047	-0.026	21.021	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	213	ASN	0	0.083	0.031	22.630	0.013	0.013	0.000	0.000	0.000	0.000
14	A	214	GLU	-1	-0.896	-0.936	24.275	0.085	0.085	0.000	0.000	0.000	0.000
15	A	215	LYS	1	0.781	0.887	20.330	0.003	0.003	0.000	0.000	0.000	0.000
16	A	216	ASN	0	0.018	0.008	20.115	0.021	0.021	0.000	0.000	0.000	0.000
17	A	217	GLN	0	0.126	0.028	15.832	0.015	0.015	0.000	0.000	0.000	0.000
18	A	218	SER	0	-0.034	-0.023	15.573	0.057	0.057	0.000	0.000	0.000	0.000
19	A	219	VAL	0	-0.033	0.009	16.494	0.048	0.048	0.000	0.000	0.000	0.000
20	A	220	LEU	0	0.075	0.043	11.100	0.010	0.010	0.000	0.000	0.000	0.000
21	A	221	ILE	0	-0.007	-0.007	11.705	0.032	0.032	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.920	0.946	12.168	-0.233	-0.233	0.000	0.000	0.000	0.000
23	A	223	ALA	0	0.041	0.023	13.370	0.025	0.025	0.000	0.000	0.000	0.000
24	A	224	VAL	0	0.046	0.034	7.049	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	225	ALA	0	-0.072	-0.048	10.052	0.093	0.093	0.000	0.000	0.000	0.000
26	A	226	LEU	0	-0.093	-0.050	11.800	0.006	0.006	0.000	0.000	0.000	0.000
27	A	227	SER	0	-0.034	-0.021	9.838	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	228	LYS	1	0.860	0.919	11.553	0.340	0.340	0.000	0.000	0.000	0.000
29	A	229	TYR	0	-0.058	-0.068	7.361	0.039	0.039	0.000	0.000	0.000	0.000
30	A	230	LYS	1	0.870	0.964	6.320	-1.261	-1.261	0.000	0.000	0.000	0.000
31	A	231	GLN	0	-0.027	-0.029	5.308	0.942	0.942	0.000	0.000	0.000	0.000
32	A	232	ASP	-1	-0.925	-0.952	2.567	1.517	2.213	0.502	-0.232	-0.966	-0.003
33	A	233	ILE	0	0.010	-0.001	2.485	-3.698	-3.882	3.713	-1.089	-2.440	-0.021
34	A	234	VAL	0	-0.039	-0.024	2.046	3.219	0.221	9.216	-1.947	-4.271	-0.002
35	A	235	LEU	0	-0.010	-0.004	3.785	-1.199	-1.140	0.009	0.015	-0.083	0.000
36	A	236	LEU	0	-0.007	-0.009	6.693	0.415	0.415	0.000	0.000	0.000	0.000
37	A	237	LEU	0	0.009	0.006	9.610	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	238	LYS	1	0.831	0.918	11.386	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	239	GLY	0	0.060	0.011	15.515	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	240	LYS	1	0.956	0.982	19.139	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	241	GLY	0	0.021	0.010	21.990	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	242	PRO	0	0.017	0.005	23.741	0.029	0.029	0.000	0.000	0.000	0.000
43	A	243	ASP	-1	-0.861	-0.929	21.371	0.238	0.238	0.000	0.000	0.000	0.000
44	A	244	GLU	-1	-0.860	-0.927	19.569	0.419	0.419	0.000	0.000	0.000	0.000
45	A	245	LYS	1	0.934	0.959	19.018	-0.318	-0.318	0.000	0.000	0.000	0.000
46	A	246	LYS	1	0.992	1.010	19.711	-0.208	-0.208	0.000	0.000	0.000	0.000
47	A	247	ILE	0	0.000	-0.012	16.229	0.044	0.044	0.000	0.000	0.000	0.000
48	A	248	LYS	1	0.855	0.932	14.992	-0.467	-0.467	0.000	0.000	0.000	0.000
49	A	249	LEU	0	0.011	0.013	15.040	0.122	0.122	0.000	0.000	0.000	0.000
50	A	250	LEU	0	-0.061	-0.024	15.710	0.044	0.044	0.000	0.000	0.000	0.000
51	A	251	ALA	0	0.045	0.013	10.892	0.011	0.011	0.000	0.000	0.000	0.000
52	A	252	GLN	0	0.036	0.023	11.918	0.053	0.053	0.000	0.000	0.000	0.000
53	A	253	LYS	1	0.931	0.969	13.581	-0.481	-0.481	0.000	0.000	0.000	0.000
54	A	254	LEU	0	-0.040	-0.023	13.160	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	255	GLY	0	0.018	0.012	11.106	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	256	VAL	0	-0.058	-0.024	7.774	0.335	0.335	0.000	0.000	0.000	0.000
57	A	257	LYS	1	0.942	0.982	2.616	-14.881	-12.913	0.374	-0.871	-1.471	0.007
58	A	258	ALA	0	0.006	-0.007	6.081	-0.726	-0.726	0.000	0.000	0.000	0.000
59	A	259	GLU	-1	-0.857	-0.896	7.907	0.744	0.744	0.000	0.000	0.000	0.000
60	A	260	PHE	0	0.010	-0.006	9.720	-0.288	-0.288	0.000	0.000	0.000	0.000
61	A	261	GLY	0	0.018	0.015	13.449	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	262	PHE	0	-0.027	-0.020	16.246	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	263	VAL	0	0.049	0.028	15.567	0.006	0.006	0.000	0.000	0.000	0.000
64	A	264	ASN	0	-0.024	-0.004	18.703	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	265	SER	0	0.067	-0.002	20.665	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	266	ASN	0	-0.009	0.008	21.950	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	267	GLU	-1	-0.885	-0.956	17.727	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	268	LEU	0	-0.040	-0.001	15.923	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	269	LEU	0	0.076	0.043	16.201	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	270	GLU	-1	-0.863	-0.942	15.391	-0.615	-0.615	0.000	0.000	0.000	0.000
71	A	271	ILE	0	0.001	0.000	11.118	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	272	LEU	0	0.002	0.004	11.792	-0.237	-0.237	0.000	0.000	0.000	0.000
73	A	273	LYS	1	0.873	0.952	13.547	0.483	0.483	0.000	0.000	0.000	0.000
74	A	274	THR	0	-0.111	-0.059	8.677	-0.204	-0.204	0.000	0.000	0.000	0.000
75	A	275	CYS	0	-0.086	-0.034	8.686	-0.474	-0.474	0.000	0.000	0.000	0.000
76	A	276	THR	0	-0.014	-0.004	7.816	-0.170	-0.170	0.000	0.000	0.000	0.000
77	A	277	LEU	0	0.000	-0.006	9.609	0.215	0.215	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.054	0.032	10.909	0.000	0.000	0.000	0.000	0.000	0.000
79	A	279	VAL	0	0.008	0.005	12.475	0.036	0.036	0.000	0.000	0.000	0.000
80	A	280	HIS	0	-0.002	-0.010	14.808	0.059	0.059	0.000	0.000	0.000	0.000
81	A	281	ALA	0	0.025	-0.011	17.137	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	282	ALA	0	-0.062	-0.015	19.036	0.026	0.026	0.000	0.000	0.000	0.000
83	A	283	ASN	0	0.002	-0.005	22.242	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	284	VAL	0	0.052	0.039	25.457	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	285	GLU	-1	-0.853	-0.918	27.081	0.006	0.006	0.000	0.000	0.000	0.000
86	A	286	SER	0	-0.150	-0.063	24.495	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	287	GLU	-1	-0.773	-0.896	22.979	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	288	ALA	0	0.048	-0.008	22.758	0.006	0.006	0.000	0.000	0.000	0.000
89	A	289	ILE	0	-0.003	0.020	22.962	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	290	ALA	0	0.076	0.007	18.258	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	291	CYS	0	-0.074	-0.021	18.891	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	292	LEU	0	0.054	0.033	19.952	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	293	GLU	-1	-0.888	-0.946	19.427	-0.273	-0.273	0.000	0.000	0.000	0.000
94	A	294	ALA	0	-0.003	-0.010	16.326	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	295	ILE	0	-0.017	-0.008	18.105	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	296	SER	0	-0.007	-0.019	20.265	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	297	VAL	0	-0.087	-0.039	17.530	0.001	0.001	0.000	0.000	0.000	0.000
98	A	298	GLY	0	-0.007	0.014	18.908	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	299	ILE	0	-0.033	-0.009	13.430	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	300	VAL	0	0.006	-0.001	15.187	0.089	0.089	0.000	0.000	0.000	0.000
101	A	301	PRO	0	-0.020	0.002	14.883	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	302	VAL	0	-0.011	-0.011	14.795	0.010	0.010	0.000	0.000	0.000	0.000
103	A	303	ILE	0	-0.038	-0.036	17.203	0.028	0.028	0.000	0.000	0.000	0.000
104	A	304	ALA	0	0.013	0.013	20.026	0.006	0.006	0.000	0.000	0.000	0.000
105	A	305	ASN	0	0.006	-0.002	22.025	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	306	SER	0	-0.052	-0.052	25.361	0.016	0.016	0.000	0.000	0.000	0.000
107	A	307	PRO	0	-0.001	-0.019	27.360	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	308	LEU	0	0.019	0.016	30.493	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	309	SER	0	-0.067	-0.029	25.231	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	310	ALA	0	0.070	0.023	28.455	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	311	THR	0	0.047	0.007	22.494	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	312	ARG	1	0.892	0.960	24.595	0.059	0.059	0.000	0.000	0.000	0.000
113	A	313	GLN	0	-0.021	-0.008	25.643	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	314	PHE	0	-0.007	-0.011	23.233	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	315	ALA	0	-0.052	-0.013	22.976	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	316	LEU	0	0.024	0.003	23.624	0.020	0.020	0.000	0.000	0.000	0.000
117	A	317	ASP	-1	-0.783	-0.870	23.114	-0.300	-0.300	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.907	-0.966	23.665	-0.174	-0.174	0.000	0.000	0.000	0.000
119	A	319	ARG	1	0.742	0.831	19.848	0.360	0.360	0.000	0.000	0.000	0.000
120	A	320	SER	0	-0.030	-0.013	18.670	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	321	LEU	0	-0.010	0.016	20.035	0.016	0.016	0.000	0.000	0.000	0.000
122	A	322	PHE	0	-0.031	-0.002	18.526	0.001	0.001	0.000	0.000	0.000	0.000
123	A	323	GLU	-1	-0.826	-0.912	21.267	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	324	PRO	0	0.041	0.024	22.658	0.018	0.018	0.000	0.000	0.000	0.000
125	A	325	ASN	0	-0.031	-0.023	21.654	0.025	0.025	0.000	0.000	0.000	0.000
126	A	326	ASN	0	0.016	0.020	21.940	0.044	0.044	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.024	-0.004	17.171	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	328	LYS	1	0.983	0.979	17.131	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	329	ASP	-1	-0.826	-0.903	18.401	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	330	LEU	0	0.003	-0.001	14.571	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	331	SER	0	-0.047	-0.033	13.356	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	332	ALA	0	0.019	0.018	14.145	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	333	LYS	1	0.852	0.925	16.416	0.111	0.111	0.000	0.000	0.000	0.000
134	A	334	ILE	0	0.001	-0.003	9.896	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	335	ASP	-1	-0.733	-0.842	11.479	-0.377	-0.377	0.000	0.000	0.000	0.000
136	A	336	TRP	0	0.042	0.027	12.950	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	337	TRP	0	0.033	0.001	13.250	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	338	LEU	0	-0.082	-0.028	7.772	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	339	GLU	-1	-0.845	-0.886	11.325	-0.495	-0.495	0.000	0.000	0.000	0.000
140	A	340	ASN	0	-0.071	-0.029	13.970	0.061	0.061	0.000	0.000	0.000	0.000
141	A	341	LYS	1	0.963	0.976	12.707	1.438	1.438	0.000	0.000	0.000	0.000
142	A	342	LEU	0	0.043	0.027	15.324	0.004	0.004	0.000	0.000	0.000	0.000
143	A	343	GLU	-1	-0.710	-0.827	19.037	-0.391	-0.391	0.000	0.000	0.000	0.000
144	A	344	ARG	1	0.879	0.934	11.717	1.360	1.360	0.000	0.000	0.000	0.000
145	A	345	GLU	-1	-0.941	-0.977	16.207	-0.981	-0.981	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.847	0.914	18.126	0.428	0.428	0.000	0.000	0.000	0.000
147	A	347	MET	0	-0.010	-0.014	19.396	0.045	0.045	0.000	0.000	0.000	0.000
148	A	348	GLN	0	-0.032	-0.001	14.700	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	349	ASN	0	0.026	0.012	19.218	0.014	0.014	0.000	0.000	0.000	0.000
150	A	350	GLU	-1	-0.941	-0.969	22.656	-0.283	-0.283	0.000	0.000	0.000	0.000
151	A	351	TYR	0	0.012	0.006	20.195	0.044	0.044	0.000	0.000	0.000	0.000
152	A	352	ALA	0	0.060	0.031	22.173	0.032	0.032	0.000	0.000	0.000	0.000
153	A	353	LYS	1	0.875	0.946	23.540	0.334	0.334	0.000	0.000	0.000	0.000
154	A	354	SER	0	-0.054	-0.032	24.866	0.028	0.028	0.000	0.000	0.000	0.000
155	A	355	ALA	0	0.037	0.023	23.971	0.026	0.026	0.000	0.000	0.000	0.000
156	A	356	LEU	0	-0.019	-0.006	26.101	0.022	0.022	0.000	0.000	0.000	0.000
157	A	357	ASN	0	-0.043	-0.030	28.823	0.015	0.015	0.000	0.000	0.000	0.000
158	A	358	TYR	0	-0.042	-0.001	28.215	0.016	0.016	0.000	0.000	0.000	0.000
159	A	359	THR	0	-0.043	-0.013	28.087	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:201:THR)