FMO DATABASE

FMODB ID: 22KLR

Calculation Name: 4JPP-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JPP

Chain ID: A

ChEMBL ID:

UniProt ID: P03646

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-654547.790515
FMO2-HF: Nuclear repulsion	601665.710604
FMO2-HF: Total energy	-52882.079912
FMO2-MP2: Total energy	-53031.943091

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:143:ACE )

Summations of interaction energy for fragment #1(A:143:ACE )

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.
0.659	1.672	-0.005	-0.355	-0.653	-0.001

Interaction energy analysis for fragmet #1(A:143:ACE )

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 : -0.011

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	145	ASP	-1	-0.897	-0.942	3.830	0.622	1.635	-0.005	-0.355	-0.653	-0.001
4	A	146	ALA	0	0.090	0.047	5.581	0.152	0.152	0.000	0.000	0.000	0.000
5	A	147	GLY	0	0.019	0.020	9.117	0.076	0.076	0.000	0.000	0.000	0.000
6	A	148	PHE	0	0.007	-0.006	7.611	0.095	0.095	0.000	0.000	0.000	0.000
7	A	149	GLU	-1	-0.915	-0.965	8.435	-0.933	-0.933	0.000	0.000	0.000	0.000
8	A	150	ASN	0	0.030	0.012	11.044	0.058	0.058	0.000	0.000	0.000	0.000
9	A	151	GLN	0	0.006	0.001	13.335	0.038	0.038	0.000	0.000	0.000	0.000
10	A	152	LYS	1	0.861	0.951	11.613	0.657	0.657	0.000	0.000	0.000	0.000
11	A	153	GLU	-1	-0.907	-0.945	14.791	-0.273	-0.273	0.000	0.000	0.000	0.000
12	A	154	LEU	0	-0.014	-0.036	17.236	0.036	0.036	0.000	0.000	0.000	0.000
13	A	155	THR	0	-0.025	-0.019	17.520	0.027	0.027	0.000	0.000	0.000	0.000
14	A	156	LYS	1	0.839	0.908	18.590	0.207	0.207	0.000	0.000	0.000	0.000
15	A	157	MET	0	0.030	0.026	20.496	0.018	0.018	0.000	0.000	0.000	0.000
16	A	158	GLN	0	-0.042	-0.015	22.477	0.015	0.015	0.000	0.000	0.000	0.000
17	A	159	LEU	0	-0.009	-0.013	21.367	0.011	0.011	0.000	0.000	0.000	0.000
18	A	160	ASP	-1	-0.823	-0.898	24.182	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	161	ASN	0	0.003	0.016	26.336	0.010	0.010	0.000	0.000	0.000	0.000
20	A	162	GLN	0	-0.024	-0.025	27.900	0.005	0.005	0.000	0.000	0.000	0.000
21	A	163	LYS	1	0.840	0.929	28.480	0.091	0.091	0.000	0.000	0.000	0.000
22	A	164	GLU	-1	-0.879	-0.956	30.309	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	165	ILE	0	0.045	0.009	32.278	0.007	0.007	0.000	0.000	0.000	0.000
24	A	166	ALA	0	-0.032	-0.011	33.491	0.005	0.005	0.000	0.000	0.000	0.000
25	A	167	GLU	-1	-0.913	-0.956	33.585	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	168	MET	0	0.017	0.038	35.613	0.005	0.005	0.000	0.000	0.000	0.000
27	A	169	GLN	0	-0.024	-0.012	37.562	0.004	0.004	0.000	0.000	0.000	0.000
28	A	170	ASN	0	-0.023	-0.024	37.026	0.006	0.006	0.000	0.000	0.000	0.000
29	A	171	GLU	-1	-0.958	-0.971	40.355	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	172	THR	0	0.021	0.008	42.213	0.003	0.003	0.000	0.000	0.000	0.000
31	A	173	GLN	0	-0.034	-0.026	43.314	0.004	0.004	0.000	0.000	0.000	0.000
32	A	174	LYS	1	0.920	0.963	41.242	0.054	0.054	0.000	0.000	0.000	0.000
33	A	175	GLU	-1	-0.899	-0.932	46.347	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	176	ILE	0	-0.018	-0.015	47.680	0.002	0.002	0.000	0.000	0.000	0.000
35	A	177	ALA	0	0.014	0.008	49.496	0.002	0.002	0.000	0.000	0.000	0.000
36	A	178	GLY	0	-0.005	0.002	50.727	0.002	0.002	0.000	0.000	0.000	0.000
37	A	179	ILE	0	0.036	0.019	52.107	0.002	0.002	0.000	0.000	0.000	0.000
38	A	180	GLN	0	-0.002	0.006	53.036	0.001	0.001	0.000	0.000	0.000	0.000
39	A	181	SER	0	-0.043	-0.012	55.028	0.002	0.002	0.000	0.000	0.000	0.000
40	A	182	ALA	0	0.031	0.002	56.647	0.001	0.001	0.000	0.000	0.000	0.000
41	A	183	THR	0	-0.004	-0.028	58.345	0.001	0.001	0.000	0.000	0.000	0.000
42	A	184	SER	0	-0.022	0.005	59.811	0.001	0.001	0.000	0.000	0.000	0.000
43	A	185	ARG	1	0.926	0.961	60.070	0.024	0.024	0.000	0.000	0.000	0.000
44	A	186	GLN	0	-0.038	-0.013	62.668	0.000	0.000	0.000	0.000	0.000	0.000
45	A	187	ASN	0	0.072	0.029	64.285	0.001	0.001	0.000	0.000	0.000	0.000
46	A	188	THR	0	-0.035	-0.012	64.911	0.001	0.001	0.000	0.000	0.000	0.000
47	A	189	LYS	1	0.879	0.924	63.802	0.023	0.023	0.000	0.000	0.000	0.000
48	A	190	ASP	-1	-0.856	-0.925	68.746	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	191	GLN	0	-0.063	-0.031	68.217	0.001	0.001	0.000	0.000	0.000	0.000
50	A	192	VAL	0	-0.059	-0.025	70.856	0.001	0.001	0.000	0.000	0.000	0.000
51	A	193	TYR	0	0.028	0.020	73.248	0.000	0.000	0.000	0.000	0.000	0.000
52	A	194	ALA	0	0.036	0.010	74.932	0.000	0.000	0.000	0.000	0.000	0.000
53	A	195	GLN	0	0.002	0.000	74.412	0.000	0.000	0.000	0.000	0.000	0.000
54	A	196	ASN	0	0.021	-0.003	73.189	0.001	0.001	0.000	0.000	0.000	0.000
55	A	197	GLU	-1	-0.904	-0.943	77.692	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	198	MET	0	-0.034	-0.025	80.332	0.000	0.000	0.000	0.000	0.000	0.000
57	A	199	LEU	0	0.012	0.033	78.459	0.000	0.000	0.000	0.000	0.000	0.000
58	A	200	ALA	0	0.012	0.007	81.959	0.000	0.000	0.000	0.000	0.000	0.000
59	A	201	TYR	0	-0.048	-0.032	83.827	0.001	0.001	0.000	0.000	0.000	0.000
60	A	202	GLN	0	0.010	-0.007	83.275	0.000	0.000	0.000	0.000	0.000	0.000
61	A	203	GLN	0	-0.005	0.004	81.574	0.000	0.000	0.000	0.000	0.000	0.000
62	A	204	LYS	1	0.948	0.959	86.819	0.013	0.013	0.000	0.000	0.000	0.000
63	A	205	GLU	-1	-0.898	-0.937	89.929	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	206	SER	0	-0.043	-0.027	89.017	0.000	0.000	0.000	0.000	0.000	0.000
65	A	207	THR	0	0.015	0.008	89.867	0.000	0.000	0.000	0.000	0.000	0.000
66	A	208	ALA	0	-0.002	-0.003	92.305	0.000	0.000	0.000	0.000	0.000	0.000
67	A	209	ARG	1	0.939	0.967	90.108	0.011	0.011	0.000	0.000	0.000	0.000
68	A	210	VAL	0	0.016	0.018	92.523	0.000	0.000	0.000	0.000	0.000	0.000
69	A	211	ALA	0	0.026	0.011	95.642	0.000	0.000	0.000	0.000	0.000	0.000
70	A	212	SER	0	-0.016	-0.002	98.500	0.000	0.000	0.000	0.000	0.000	0.000
71	A	213	ILE	0	0.015	0.004	95.899	0.000	0.000	0.000	0.000	0.000	0.000
72	A	214	MET	0	-0.015	-0.013	98.220	0.000	0.000	0.000	0.000	0.000	0.000
73	A	215	GLU	-1	-0.847	-0.923	101.008	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	216	ASN	0	-0.035	-0.013	101.931	0.000	0.000	0.000	0.000	0.000	0.000
75	A	217	THR	0	-0.061	-0.020	101.998	0.000	0.000	0.000	0.000	0.000	0.000
76	A	218	ASN	0	-0.029	-0.030	104.555	0.000	0.000	0.000	0.000	0.000	0.000
77	A	219	LEU	0	-0.019	0.003	107.195	0.000	0.000	0.000	0.000	0.000	0.000
78	A	220	SER	0	0.044	0.018	107.201	0.000	0.000	0.000	0.000	0.000	0.000
79	A	221	LYS	1	0.927	0.965	104.830	0.007	0.007	0.000	0.000	0.000	0.000
80	A	222	GLN	0	0.029	0.007	110.412	0.000	0.000	0.000	0.000	0.000	0.000
81	A	223	GLN	0	0.000	-0.003	111.008	0.000	0.000	0.000	0.000	0.000	0.000
82	A	224	GLN	0	0.034	0.017	109.678	0.000	0.000	0.000	0.000	0.000	0.000
83	A	225	VAL	0	0.019	0.015	114.308	0.000	0.000	0.000	0.000	0.000	0.000
84	A	226	SER	0	-0.041	-0.034	116.848	0.000	0.000	0.000	0.000	0.000	0.000
85	A	227	GLU	-1	-0.903	-0.946	115.801	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	228	ILE	0	0.001	0.015	116.802	0.000	0.000	0.000	0.000	0.000	0.000
87	A	229	MET	0	-0.030	-0.020	120.322	0.000	0.000	0.000	0.000	0.000	0.000
88	A	230	ARG	1	0.916	0.942	118.015	0.006	0.006	0.000	0.000	0.000	0.000
89	A	231	GLN	0	0.012	0.017	118.677	0.000	0.000	0.000	0.000	0.000	0.000
90	A	232	MET	0	-0.004	0.003	123.816	0.000	0.000	0.000	0.000	0.000	0.000
91	A	233	LEU	0	-0.018	-0.002	126.632	0.000	0.000	0.000	0.000	0.000	0.000
92	A	234	THR	0	0.034	0.014	125.916	0.000	0.000	0.000	0.000	0.000	0.000
93	A	235	GLN	0	0.006	0.017	128.175	0.000	0.000	0.000	0.000	0.000	0.000
94	A	236	ALA	0	-0.024	-0.016	129.881	0.000	0.000	0.000	0.000	0.000	0.000
95	A	237	GLN	0	-0.008	-0.018	129.991	0.000	0.000	0.000	0.000	0.000	0.000
96	A	238	THR	0	-0.002	-0.001	130.644	0.000	0.000	0.000	0.000	0.000	0.000
97	A	239	ALA	0	-0.030	-0.013	133.258	0.000	0.000	0.000	0.000	0.000	0.000
98	A	240	GLY	0	0.020	0.008	136.051	0.000	0.000	0.000	0.000	0.000	0.000
99	A	241	GLN	0	0.007	0.002	135.699	0.000	0.000	0.000	0.000	0.000	0.000
100	A	242	TYR	0	-0.013	-0.011	134.094	0.000	0.000	0.000	0.000	0.000	0.000
101	A	243	PHE	0	0.022	0.012	139.296	0.000	0.000	0.000	0.000	0.000	0.000
102	A	244	THR	0	-0.025	-0.007	140.333	0.000	0.000	0.000	0.000	0.000	0.000
103	A	245	ASN	0	0.012	-0.003	138.583	0.000	0.000	0.000	0.000	0.000	0.000
104	A	246	ASP	-1	-0.938	-0.963	142.712	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	247	GLN	0	-0.023	-0.014	145.436	0.000	0.000	0.000	0.000	0.000	0.000
106	A	248	ILE	0	0.016	0.011	142.181	0.000	0.000	0.000	0.000	0.000	0.000
107	A	249	LYS	1	0.954	0.981	145.903	0.003	0.003	0.000	0.000	0.000	0.000
108	A	250	GLU	-1	-0.858	-0.932	148.830	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	251	MET	0	-0.029	-0.012	149.487	0.000	0.000	0.000	0.000	0.000	0.000
110	A	252	THR	0	0.004	-0.002	149.301	0.000	0.000	0.000	0.000	0.000	0.000
111	A	253	ARG	1	0.883	0.949	151.901	0.003	0.003	0.000	0.000	0.000	0.000
112	A	254	LYS	1	0.924	0.997	154.637	0.003	0.003	0.000	0.000	0.000	0.000
113	A	255	VAL	0	0.049	0.029	152.619	0.000	0.000	0.000	0.000	0.000	0.000
114	A	256	SER	0	-0.074	-0.063	155.789	0.000	0.000	0.000	0.000	0.000	0.000
115	A	257	ALA	0	0.049	0.013	157.599	0.000	0.000	0.000	0.000	0.000	0.000
116	A	258	GLU	-1	-0.928	-0.979	157.092	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	259	VAL	0	-0.042	-0.012	157.687	0.000	0.000	0.000	0.000	0.000	0.000
118	A	260	ASP	-1	-0.884	-0.936	160.766	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	261	LEU	0	-0.069	-0.033	163.634	0.000	0.000	0.000	0.000	0.000	0.000
120	A	262	VAL	0	0.038	0.012	161.770	0.000	0.000	0.000	0.000	0.000	0.000
121	A	263	HIS	0	0.028	0.020	162.130	0.000	0.000	0.000	0.000	0.000	0.000
122	A	264	GLN	0	-0.029	-0.019	166.118	0.000	0.000	0.000	0.000	0.000	0.000
123	A	265	GLN	0	-0.021	-0.010	166.370	0.000	0.000	0.000	0.000	0.000	0.000
124	A	266	THR	0	-0.019	-0.015	166.759	0.000	0.000	0.000	0.000	0.000	0.000
125	A	267	GLN	0	-0.069	-0.046	169.367	0.000	0.000	0.000	0.000	0.000	0.000
126	A	268	ASN	0	0.012	0.002	172.026	0.000	0.000	0.000	0.000	0.000	0.000
127	A	269	GLN	0	-0.040	0.002	171.658	0.000	0.000	0.000	0.000	0.000	0.000
128	A	270	ARG	1	0.876	0.941	170.204	0.003	0.003	0.000	0.000	0.000	0.000
129	A	271	NME	0	-0.013	0.006	174.771	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:ACE )