FMO DATABASE

FMODB ID: 14QKZ

Calculation Name: 2R4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R4Q

Chain ID: A

ChEMBL ID:

UniProt ID: P71012

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-772321.877825
FMO2-HF: Nuclear repulsion	732757.272369
FMO2-HF: Total energy	-39564.605456
FMO2-MP2: Total energy	-39679.434125

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:170:ALA)

Summations of interaction energy for fragment #1(A:170:ALA)

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.
-2.032	2.471	2.799	-3.636	-3.665	-0.019

Interaction energy analysis for fragmet #1(A:170:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.000

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	172	ILE	0	0.023	0.012	3.867	-0.403	0.982	-0.017	-0.734	-0.633	0.003
4	A	173	LEU	0	-0.016	-0.011	6.167	0.276	0.276	0.000	0.000	0.000	0.000
5	A	174	ALA	0	0.003	0.004	8.852	-0.123	-0.123	0.000	0.000	0.000	0.000
6	A	175	VAL	0	-0.004	0.005	12.643	0.065	0.065	0.000	0.000	0.000	0.000
7	A	176	THR	0	-0.013	-0.013	15.800	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	177	ALA	0	0.036	-0.002	19.251	0.013	0.013	0.000	0.000	0.000	0.000
9	A	178	CYS	0	-0.046	-0.002	22.610	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	179	PRO	0	0.055	0.014	26.360	0.007	0.007	0.000	0.000	0.000	0.000
11	A	180	THR	0	0.040	0.016	29.627	0.005	0.005	0.000	0.000	0.000	0.000
12	A	181	GLY	0	0.008	0.000	26.858	0.003	0.003	0.000	0.000	0.000	0.000
13	A	182	ILE	0	0.019	0.000	27.393	0.009	0.009	0.000	0.000	0.000	0.000
14	A	183	ALA	0	0.059	0.016	28.846	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	184	HIS	0	0.062	0.025	26.249	0.009	0.009	0.000	0.000	0.000	0.000
16	A	185	THR	0	0.005	0.008	22.005	0.000	0.000	0.000	0.000	0.000	0.000
17	A	186	PHE	0	0.019	0.022	21.757	0.011	0.011	0.000	0.000	0.000	0.000
18	A	187	MET	0	0.053	0.030	22.358	0.001	0.001	0.000	0.000	0.000	0.000
19	A	188	ALA	0	0.021	0.011	20.848	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	189	ALA	0	0.004	-0.003	18.100	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	190	ASP	-1	-0.888	-0.941	18.102	0.126	0.126	0.000	0.000	0.000	0.000
22	A	191	ALA	0	0.047	0.029	19.856	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	192	LEU	0	-0.028	-0.016	15.113	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	193	LYS	1	0.836	0.913	15.215	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	194	GLU	-1	-0.950	-0.969	16.383	0.036	0.036	0.000	0.000	0.000	0.000
26	A	195	LYS	1	0.823	0.893	17.161	0.038	0.038	0.000	0.000	0.000	0.000
27	A	196	ALA	0	0.003	-0.002	12.479	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	197	LYS	1	0.954	0.973	14.165	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	198	GLU	-1	-0.903	-0.929	16.009	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	199	LEU	0	-0.023	-0.018	14.547	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	200	GLY	0	-0.021	0.013	14.253	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	201	VAL	0	-0.050	-0.028	9.530	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	202	GLU	-1	-0.901	-0.957	6.010	1.349	1.349	0.000	0.000	0.000	0.000
34	A	203	ILE	0	-0.030	-0.020	8.294	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	204	LYS	1	0.772	0.886	9.097	-0.738	-0.738	0.000	0.000	0.000	0.000
36	A	205	VAL	0	0.004	-0.002	10.597	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	206	GLU	-1	-0.749	-0.811	13.761	0.300	0.300	0.000	0.000	0.000	0.000
38	A	207	THR	0	-0.012	-0.001	15.601	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	208	ASN	0	-0.046	-0.056	18.844	0.001	0.001	0.000	0.000	0.000	0.000
40	A	209	GLY	0	0.061	0.028	21.978	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	210	SER	0	-0.019	-0.004	25.054	0.005	0.005	0.000	0.000	0.000	0.000
42	A	211	SER	0	-0.002	0.005	26.847	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	212	GLY	0	0.049	0.032	25.511	0.009	0.009	0.000	0.000	0.000	0.000
44	A	213	ILE	0	-0.042	-0.025	18.905	0.004	0.004	0.000	0.000	0.000	0.000
45	A	214	LYS	1	0.831	0.912	19.912	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	215	HIS	0	0.058	0.016	15.057	0.023	0.023	0.000	0.000	0.000	0.000
47	A	216	LYS	1	0.946	0.979	14.346	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	217	LEU	0	0.008	0.013	10.086	0.084	0.084	0.000	0.000	0.000	0.000
49	A	218	THR	0	-0.036	-0.039	9.850	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	219	ALA	0	0.031	0.001	9.895	0.076	0.076	0.000	0.000	0.000	0.000
51	A	220	GLN	0	0.018	0.011	5.736	-0.256	-0.256	0.000	0.000	0.000	0.000
52	A	221	GLU	-1	-0.704	-0.815	5.368	1.523	1.523	0.000	0.000	0.000	0.000
53	A	222	ILE	0	-0.019	-0.017	5.253	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	223	GLU	-1	-0.945	-0.962	7.357	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	224	ASP	-1	-0.864	-0.936	2.170	0.412	0.859	1.991	-1.313	-1.125	-0.006
56	A	225	ALA	0	-0.069	-0.018	2.788	-2.713	-0.535	0.755	-1.478	-1.455	-0.016
57	A	226	PRO	0	-0.005	0.014	2.996	-0.450	0.043	0.070	-0.111	-0.452	0.000
58	A	227	ALA	0	0.025	0.006	5.469	0.127	0.127	0.000	0.000	0.000	0.000
59	A	228	ILE	0	-0.026	-0.004	8.218	0.037	0.037	0.000	0.000	0.000	0.000
60	A	229	ILE	0	0.017	0.007	10.679	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	230	VAL	0	-0.010	-0.020	13.793	0.046	0.046	0.000	0.000	0.000	0.000
62	A	231	ALA	0	0.024	0.023	16.851	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	232	ALA	0	-0.022	-0.029	19.600	0.014	0.014	0.000	0.000	0.000	0.000
64	A	233	ASP	-1	-0.849	-0.918	22.272	0.032	0.032	0.000	0.000	0.000	0.000
65	A	234	LYS	1	0.794	0.895	24.849	-0.099	-0.099	0.000	0.000	0.000	0.000
66	A	235	GLN	0	-0.012	-0.014	24.163	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	236	VAL	0	0.000	-0.006	18.121	0.009	0.009	0.000	0.000	0.000	0.000
68	A	237	GLU	-1	-0.867	-0.925	19.708	0.101	0.101	0.000	0.000	0.000	0.000
69	A	238	MET	0	0.040	0.031	17.711	0.029	0.029	0.000	0.000	0.000	0.000
70	A	239	GLU	-1	-0.770	-0.841	17.246	0.066	0.066	0.000	0.000	0.000	0.000
71	A	240	ARG	1	0.756	0.847	14.604	-0.261	-0.261	0.000	0.000	0.000	0.000
72	A	241	PHE	0	0.016	-0.002	11.968	0.038	0.038	0.000	0.000	0.000	0.000
73	A	242	LYS	1	0.857	0.910	14.013	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	243	GLY	0	0.007	0.011	14.917	0.009	0.009	0.000	0.000	0.000	0.000
75	A	244	LYS	1	0.814	0.907	6.630	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	245	ARG	1	0.892	0.950	10.433	0.200	0.200	0.000	0.000	0.000	0.000
77	A	246	VAL	0	0.003	-0.010	11.646	0.021	0.021	0.000	0.000	0.000	0.000
78	A	247	LEU	0	-0.002	0.009	14.183	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	248	GLN	0	-0.015	-0.010	15.993	0.011	0.011	0.000	0.000	0.000	0.000
80	A	249	VAL	0	-0.032	-0.013	18.934	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	250	PRO	0	0.061	0.025	21.428	0.011	0.011	0.000	0.000	0.000	0.000
82	A	251	VAL	0	-0.021	-0.006	22.206	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	252	THR	0	-0.001	-0.016	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	253	ALA	0	-0.017	-0.001	21.741	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	254	GLY	0	0.042	0.015	19.719	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	255	ILE	0	-0.019	-0.007	20.588	0.001	0.001	0.000	0.000	0.000	0.000
87	A	256	ARG	1	0.894	0.937	23.699	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	257	ARG	1	0.870	0.927	21.445	0.030	0.030	0.000	0.000	0.000	0.000
89	A	258	PRO	0	0.044	0.026	18.384	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	259	GLN	0	0.009	0.001	16.926	0.008	0.008	0.000	0.000	0.000	0.000
91	A	260	GLU	-1	-0.779	-0.879	16.527	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	261	LEU	0	-0.037	-0.025	16.055	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	262	ILE	0	0.023	0.010	11.861	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	263	GLU	-1	-0.817	-0.901	11.671	-0.211	-0.211	0.000	0.000	0.000	0.000
95	A	264	LYS	1	0.782	0.892	12.801	0.068	0.068	0.000	0.000	0.000	0.000
96	A	265	ALA	0	-0.032	-0.022	9.998	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	266	MET	0	-0.002	-0.007	7.012	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	267	ASN	0	-0.065	-0.040	8.575	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	268	GLN	0	-0.042	-0.026	7.642	0.055	0.055	0.000	0.000	0.000	0.000
100	A	269	ASP	-1	-0.828	-0.880	10.897	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	270	ALA	0	0.010	-0.018	13.039	0.024	0.024	0.000	0.000	0.000	0.000
102	A	271	PRO	0	-0.007	0.013	14.644	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	272	ILE	0	0.028	0.013	13.936	0.006	0.006	0.000	0.000	0.000	0.000
104	A	273	TYR	0	-0.075	-0.062	15.654	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:170:ALA)