FMO DATABASE

FMODB ID: 66K3Z

Calculation Name: 2J9V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9V

Chain ID: A

ChEMBL ID:

UniProt ID: Q02767

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-770344.274402
FMO2-HF: Nuclear repulsion	730369.447455
FMO2-HF: Total energy	-39974.826947
FMO2-MP2: Total energy	-40093.268598

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:144:HIS)

Summations of interaction energy for fragment #1(A:144:HIS)

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.
-22.971	-17.945	7.996	-4.498	-8.523	-0.022

Interaction energy analysis for fragmet #1(A:144:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.020

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	146	HIS	1	0.867	0.934	2.293	-8.811	-3.323	2.770	-3.091	-5.167	-0.008
4	A	147	MET	0	0.013	0.013	4.442	1.843	1.982	-0.001	-0.018	-0.120	0.000
5	A	148	PHE	0	0.008	0.015	7.222	0.858	0.858	0.000	0.000	0.000	0.000
6	A	149	ASN	0	0.012	0.002	9.319	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	150	ALA	0	0.078	0.017	10.194	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.950	0.978	11.600	0.562	0.562	0.000	0.000	0.000	0.000
9	A	152	TYR	0	0.027	0.015	14.412	0.088	0.088	0.000	0.000	0.000	0.000
10	A	153	VAL	0	0.051	0.031	10.106	0.090	0.090	0.000	0.000	0.000	0.000
11	A	154	ALA	0	-0.036	0.002	13.282	0.067	0.067	0.000	0.000	0.000	0.000
12	A	155	GLU	-1	-0.914	-0.978	15.215	-0.600	-0.600	0.000	0.000	0.000	0.000
13	A	156	ALA	0	0.012	0.016	15.534	0.061	0.061	0.000	0.000	0.000	0.000
14	A	157	THR	0	-0.032	-0.034	14.133	0.004	0.004	0.000	0.000	0.000	0.000
15	A	158	GLY	0	0.013	0.011	16.667	0.075	0.075	0.000	0.000	0.000	0.000
16	A	159	ASN	0	0.009	-0.007	19.938	0.100	0.100	0.000	0.000	0.000	0.000
17	A	160	PHE	0	-0.001	-0.011	16.785	0.050	0.050	0.000	0.000	0.000	0.000
18	A	161	ILE	0	0.005	-0.001	18.435	0.047	0.047	0.000	0.000	0.000	0.000
19	A	162	THR	0	0.009	0.014	22.202	0.064	0.064	0.000	0.000	0.000	0.000
20	A	163	VAL	0	-0.021	-0.006	24.623	0.045	0.045	0.000	0.000	0.000	0.000
21	A	164	MET	0	-0.020	-0.010	20.805	0.034	0.034	0.000	0.000	0.000	0.000
22	A	165	ASP	-1	-0.891	-0.949	26.099	-0.387	-0.387	0.000	0.000	0.000	0.000
23	A	166	ALA	0	-0.030	-0.016	28.097	0.033	0.033	0.000	0.000	0.000	0.000
24	A	167	LEU	0	-0.014	-0.023	28.016	0.025	0.025	0.000	0.000	0.000	0.000
25	A	168	LYS	1	0.908	0.963	26.563	0.418	0.418	0.000	0.000	0.000	0.000
26	A	169	LEU	0	-0.063	-0.020	31.858	0.023	0.023	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.058	-0.030	34.252	0.012	0.012	0.000	0.000	0.000	0.000
28	A	171	TYR	0	-0.019	0.005	33.216	0.010	0.010	0.000	0.000	0.000	0.000
29	A	172	ASN	0	0.031	-0.010	34.453	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	173	ALA	0	0.096	0.067	36.708	0.002	0.002	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.945	0.972	36.433	0.240	0.240	0.000	0.000	0.000	0.000
32	A	175	ASP	-1	-0.948	-0.986	35.935	-0.248	-0.248	0.000	0.000	0.000	0.000
33	A	176	GLN	0	0.059	0.043	34.941	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	177	LEU	0	0.003	-0.011	31.239	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	178	HIS	0	-0.010	0.002	30.931	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	179	PRO	0	-0.025	-0.007	31.061	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	180	LEU	0	0.020	0.007	28.407	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	181	LEU	0	0.026	0.011	26.270	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	182	ALA	0	-0.019	0.000	26.120	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	183	GLU	-1	-0.898	-0.949	24.476	-0.538	-0.538	0.000	0.000	0.000	0.000
41	A	184	LEU	0	0.015	0.011	20.413	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	185	LEU	0	0.008	0.015	21.583	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	186	ILE	0	-0.027	-0.018	22.022	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.061	-0.038	19.816	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	188	ILE	0	0.042	0.016	17.100	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	189	ASN	0	-0.020	-0.013	17.119	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	190	ARG	1	0.863	0.955	18.371	0.661	0.661	0.000	0.000	0.000	0.000
48	A	191	VAL	0	-0.040	-0.018	12.261	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	192	THR	0	0.022	0.028	13.250	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	193	ARG	1	0.932	0.968	15.313	0.876	0.876	0.000	0.000	0.000	0.000
51	A	194	ASP	-1	-0.889	-0.931	13.863	-1.333	-1.333	0.000	0.000	0.000	0.000
52	A	195	ASP	-1	-0.963	-0.986	17.244	-0.706	-0.706	0.000	0.000	0.000	0.000
53	A	196	PHE	0	-0.029	-0.010	15.545	0.019	0.019	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.873	-0.952	17.530	-0.623	-0.623	0.000	0.000	0.000	0.000
55	A	198	ASN	0	-0.025	-0.036	19.129	0.027	0.027	0.000	0.000	0.000	0.000
56	A	199	ARG	1	0.860	0.930	18.195	0.944	0.944	0.000	0.000	0.000	0.000
57	A	200	SER	0	0.025	0.001	21.623	0.033	0.033	0.000	0.000	0.000	0.000
58	A	201	LYS	1	1.036	1.020	25.043	0.461	0.461	0.000	0.000	0.000	0.000
59	A	202	LEU	0	0.009	0.010	21.693	0.035	0.035	0.000	0.000	0.000	0.000
60	A	203	ILE	0	0.002	0.007	24.794	0.033	0.033	0.000	0.000	0.000	0.000
61	A	204	ASP	-1	-0.894	-0.954	27.809	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	205	TRP	0	-0.064	-0.071	28.052	0.050	0.050	0.000	0.000	0.000	0.000
63	A	206	ILE	0	0.014	0.018	26.963	0.029	0.029	0.000	0.000	0.000	0.000
64	A	207	VAL	0	-0.072	-0.030	31.049	0.030	0.030	0.000	0.000	0.000	0.000
65	A	208	ARG	1	0.900	0.946	33.673	0.300	0.300	0.000	0.000	0.000	0.000
66	A	209	ILE	0	0.053	0.020	31.732	0.020	0.020	0.000	0.000	0.000	0.000
67	A	210	ASN	0	-0.032	-0.019	35.035	0.017	0.017	0.000	0.000	0.000	0.000
68	A	211	LYS	1	0.878	0.927	36.727	0.277	0.277	0.000	0.000	0.000	0.000
69	A	212	LEU	0	-0.007	0.020	37.689	0.011	0.011	0.000	0.000	0.000	0.000
70	A	213	SER	0	-0.030	-0.002	40.936	0.003	0.003	0.000	0.000	0.000	0.000
71	A	214	ILE	0	0.002	-0.019	43.136	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	215	GLY	0	-0.015	-0.005	43.501	0.009	0.009	0.000	0.000	0.000	0.000
73	A	216	ASP	-1	-0.907	-0.948	42.734	-0.200	-0.200	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.042	-0.015	40.118	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	218	LEU	0	-0.062	-0.031	33.809	0.000	0.000	0.000	0.000	0.000	0.000
76	A	219	THR	0	-0.023	-0.005	38.206	0.008	0.008	0.000	0.000	0.000	0.000
77	A	220	GLU	-1	-0.826	-0.940	37.451	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	221	THR	0	-0.060	-0.050	36.405	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.061	0.035	35.004	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	223	ILE	0	0.018	0.026	32.733	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	224	ARG	1	0.939	0.966	31.487	0.230	0.230	0.000	0.000	0.000	0.000
82	A	225	GLU	-1	-0.957	-0.973	30.345	-0.310	-0.310	0.000	0.000	0.000	0.000
83	A	226	LEU	0	0.016	0.018	27.808	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	227	LEU	0	-0.012	-0.014	26.419	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	228	PHE	0	-0.004	0.006	25.566	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	229	ASP	-1	-0.813	-0.902	24.625	-0.488	-0.488	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.035	-0.016	22.937	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	231	GLU	-1	-0.932	-0.971	20.977	-0.584	-0.584	0.000	0.000	0.000	0.000
89	A	232	LEU	0	-0.030	-0.005	19.529	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	233	ALA	0	-0.003	-0.001	18.822	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	234	TYR	0	-0.023	-0.002	13.978	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	235	LYS	1	0.944	0.952	15.100	0.515	0.515	0.000	0.000	0.000	0.000
93	A	236	SER	0	0.012	0.012	13.989	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	237	PHE	0	-0.001	0.006	13.161	-0.180	-0.180	0.000	0.000	0.000	0.000
95	A	238	TYR	0	-0.022	-0.017	9.730	-0.409	-0.409	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.024	-0.013	9.236	-0.540	-0.540	0.000	0.000	0.000	0.000
97	A	240	LEU	0	-0.027	-0.015	9.085	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	241	LEU	0	-0.073	-0.015	6.815	-0.476	-0.476	0.000	0.000	0.000	0.000
99	A	242	ASP	-1	-0.871	-0.930	2.079	-13.555	-14.156	5.227	-1.389	-3.236	-0.014

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:HIS)