FMO DATABASE

FMODB ID: 85QKY

Calculation Name: 5HRJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HRJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2VL90

Base Structure: X-ray

Registration Date: 2023-06-22

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-688419.224997
FMO2-HF: Nuclear repulsion	649496.606991
FMO2-HF: Total energy	-38922.618006
FMO2-MP2: Total energy	-39030.382314

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:477:PRO)

Summations of interaction energy for fragment #1(A:477:PRO)

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.
-19.24	-7.55	12.563	-8.439	-15.815	-0.047

Interaction energy analysis for fragmet #1(A:477:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.008

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	479	LEU	0	0.005	0.018	3.781	-0.568	1.487	-0.018	-1.039	-0.999	0.002
4	A	480	VAL	0	-0.028	-0.013	6.225	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	481	GLY	0	0.025	0.006	9.783	0.047	0.047	0.000	0.000	0.000	0.000
6	A	482	GLY	0	0.005	0.014	11.941	0.027	0.027	0.000	0.000	0.000	0.000
7	A	483	ASP	-1	-0.953	-0.974	13.331	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	484	ILE	0	-0.020	-0.006	13.139	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	485	PRO	0	0.024	-0.006	10.280	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	486	CYS	0	-0.043	0.004	8.222	0.049	0.049	0.000	0.000	0.000	0.000
11	A	487	SER	0	-0.010	-0.015	9.942	0.085	0.085	0.000	0.000	0.000	0.000
12	A	488	GLY	0	0.051	0.017	9.450	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	489	ARG	1	0.763	0.871	9.185	-0.363	-0.363	0.000	0.000	0.000	0.000
14	A	490	VAL	0	-0.011	-0.005	4.175	-0.192	-0.110	-0.001	-0.012	-0.069	0.000
15	A	491	GLU	-1	-0.791	-0.878	4.621	0.685	0.808	-0.001	-0.039	-0.083	0.000
16	A	492	VAL	0	0.037	0.004	2.204	-2.294	-0.067	5.079	-3.320	-3.985	-0.010
17	A	493	GLN	0	-0.038	-0.015	3.138	-2.825	-3.003	0.035	0.391	-0.248	0.000
18	A	494	HIS	0	0.000	-0.007	5.771	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	495	GLY	0	0.020	0.013	9.176	-0.357	-0.357	0.000	0.000	0.000	0.000
20	A	496	ASP	-1	-0.924	-0.960	10.424	1.060	1.060	0.000	0.000	0.000	0.000
21	A	497	THR	0	-0.055	-0.024	11.057	-0.109	-0.109	0.000	0.000	0.000	0.000
22	A	498	TRP	0	0.008	-0.007	2.674	0.160	0.900	0.337	-0.250	-0.827	0.001
23	A	499	GLY	0	0.026	0.024	6.996	-0.502	-0.502	0.000	0.000	0.000	0.000
24	A	500	THR	0	-0.060	-0.050	6.655	0.508	0.508	0.000	0.000	0.000	0.000
25	A	501	VAL	0	0.056	0.026	6.826	0.101	0.101	0.000	0.000	0.000	0.000
26	A	502	CYS	0	-0.041	0.013	9.652	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	503	ASP	-1	-0.775	-0.887	12.561	0.149	0.149	0.000	0.000	0.000	0.000
28	A	504	SER	0	-0.014	-0.019	14.241	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	505	ASP	-1	-0.814	-0.868	12.475	0.347	0.347	0.000	0.000	0.000	0.000
30	A	506	PHE	0	0.022	-0.001	5.302	0.077	0.077	0.000	0.000	0.000	0.000
31	A	507	SER	0	0.042	0.030	10.970	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	508	LEU	0	0.023	-0.008	10.961	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	509	GLU	-1	-0.838	-0.927	11.456	-0.456	-0.456	0.000	0.000	0.000	0.000
34	A	510	ALA	0	0.015	0.012	7.851	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	511	ALA	0	0.010	-0.004	6.580	-0.300	-0.300	0.000	0.000	0.000	0.000
36	A	512	SER	0	-0.047	-0.020	7.738	-0.248	-0.248	0.000	0.000	0.000	0.000
37	A	513	VAL	0	-0.018	0.002	4.986	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	514	LEU	0	0.023	0.013	2.494	-1.702	-0.590	1.071	-0.491	-1.691	0.000
39	A	515	CYS	0	-0.077	-0.036	4.088	-0.391	-0.282	-0.002	-0.004	-0.104	0.000
40	A	516	ARG	1	0.828	0.914	7.060	0.958	0.958	0.000	0.000	0.000	0.000
41	A	517	GLU	-1	-0.821	-0.916	2.485	-10.965	-7.852	3.675	-2.713	-4.075	-0.037
42	A	518	LEU	0	-0.079	-0.034	2.494	-1.370	-0.141	0.882	-0.464	-1.648	-0.001
43	A	519	GLN	0	-0.020	-0.020	5.183	0.325	0.325	-0.001	-0.002	0.002	0.000
44	A	521	GLY	0	0.002	0.018	10.112	0.177	0.177	0.000	0.000	0.000	0.000
45	A	522	THR	0	-0.004	-0.011	10.883	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	523	VAL	0	0.020	0.002	10.681	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	524	VAL	0	-0.038	-0.014	11.853	0.047	0.047	0.000	0.000	0.000	0.000
48	A	525	SER	0	-0.062	-0.043	13.447	0.066	0.066	0.000	0.000	0.000	0.000
49	A	526	LEU	0	0.036	0.029	10.854	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	527	LEU	0	-0.046	-0.024	12.839	0.003	0.003	0.000	0.000	0.000	0.000
51	A	528	GLY	0	0.047	0.015	13.556	0.033	0.033	0.000	0.000	0.000	0.000
52	A	529	GLY	0	-0.047	-0.027	15.977	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	530	ALA	0	-0.017	-0.002	15.119	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	531	HIS	0	-0.027	-0.006	14.865	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	532	PHE	0	-0.034	-0.005	12.265	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	533	GLY	0	0.040	0.035	14.679	0.005	0.005	0.000	0.000	0.000	0.000
57	A	534	GLU	-1	-0.919	-0.957	14.563	0.194	0.194	0.000	0.000	0.000	0.000
58	A	535	GLY	0	-0.014	-0.011	12.270	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	536	SER	0	-0.077	-0.052	13.065	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	537	GLY	0	0.011	0.009	12.876	0.089	0.089	0.000	0.000	0.000	0.000
61	A	538	GLN	0	0.021	0.019	11.210	-0.168	-0.168	0.000	0.000	0.000	0.000
62	A	539	ILE	0	-0.043	-0.020	11.129	0.036	0.036	0.000	0.000	0.000	0.000
63	A	540	TRP	0	-0.024	-0.017	6.392	-0.163	-0.163	0.000	0.000	0.000	0.000
64	A	541	ALA	0	-0.005	0.002	11.121	-0.142	-0.142	0.000	0.000	0.000	0.000
65	A	542	GLU	-1	-0.922	-0.968	11.552	0.739	0.739	0.000	0.000	0.000	0.000
66	A	543	GLU	-1	-0.863	-0.924	11.230	0.322	0.322	0.000	0.000	0.000	0.000
67	A	544	PHE	0	0.024	-0.009	5.748	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	545	GLN	0	-0.093	-0.051	9.825	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	546	CYS	0	-0.130	-0.023	8.384	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	547	GLU	-1	-0.872	-0.921	11.233	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	548	GLY	0	0.045	0.022	11.870	0.027	0.027	0.000	0.000	0.000	0.000
72	A	549	HIS	0	-0.118	-0.073	11.631	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	550	GLU	-1	-0.765	-0.877	8.868	-0.453	-0.453	0.000	0.000	0.000	0.000
74	A	551	SER	0	-0.044	-0.047	8.858	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	552	HIS	0	0.005	0.014	4.734	-0.127	-0.012	-0.001	-0.010	-0.103	0.000
76	A	553	LEU	0	0.045	-0.005	2.318	-0.356	0.607	1.508	-0.486	-1.985	-0.002
77	A	554	SER	0	-0.062	-0.031	4.856	0.513	0.513	0.000	0.000	0.000	0.000
78	A	555	LEU	0	-0.044	-0.022	6.440	0.134	0.134	0.000	0.000	0.000	0.000
79	A	557	PRO	0	-0.026	0.002	10.199	0.128	0.128	0.000	0.000	0.000	0.000
80	A	558	VAL	0	0.000	-0.008	10.358	0.022	0.022	0.000	0.000	0.000	0.000
81	A	559	ALA	0	-0.014	0.003	13.067	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	560	PRO	0	-0.035	-0.012	15.121	0.059	0.059	0.000	0.000	0.000	0.000
83	A	561	ARG	1	0.791	0.871	15.288	-0.398	-0.398	0.000	0.000	0.000	0.000
84	A	562	PRO	0	-0.036	-0.021	17.080	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	563	ASP	-1	-0.888	-0.952	20.252	0.225	0.225	0.000	0.000	0.000	0.000
86	A	564	GLY	0	-0.033	-0.006	21.950	0.000	0.000	0.000	0.000	0.000	0.000
87	A	565	THR	0	0.001	-0.007	17.373	0.027	0.027	0.000	0.000	0.000	0.000
88	A	567	SER	0	0.039	0.014	17.948	0.036	0.036	0.000	0.000	0.000	0.000
89	A	568	HIS	1	0.871	0.894	12.243	-0.591	-0.591	0.000	0.000	0.000	0.000
90	A	569	SER	0	-0.016	0.004	15.935	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	570	ARG	1	0.815	0.877	16.829	-0.222	-0.222	0.000	0.000	0.000	0.000
92	A	571	ASP	-1	-0.721	-0.811	11.941	0.537	0.537	0.000	0.000	0.000	0.000
93	A	572	VAL	0	-0.007	-0.003	8.959	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	573	GLY	0	0.030	0.004	9.396	0.080	0.080	0.000	0.000	0.000	0.000
95	A	574	VAL	0	-0.032	-0.017	7.076	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	575	VAL	0	0.015	0.008	10.180	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	577	SER	0	-0.058	-0.026	11.113	0.110	0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:477:PRO)