FMO DATABASE

FMODB ID: 6699Z

Calculation Name: 4JPP-A-Xray372

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: 2023-06-20

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	OptHSide
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	127
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-652284.667939
FMO2-HF: Nuclear repulsion	599572.487758
FMO2-HF: Total energy	-52712.180182
FMO2-MP2: Total energy	-52861.462284

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:VAL)

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

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.
-1.258	0.729	-0.021	-0.748	-1.218	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.039

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

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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	ALA	0	0.086	0.034	3.788	-1.365	0.349	-0.023	-0.716	-0.975	-0.001
4	A	147	GLY	0	0.025	0.026	5.695	0.342	0.342	0.000	0.000	0.000	0.000
5	A	148	PHE	0	-0.009	-0.014	5.518	0.121	0.121	0.000	0.000	0.000	0.000
6	A	149	GLU	-1	-0.802	-0.901	3.720	-0.228	0.045	0.002	-0.032	-0.243	0.000
7	A	150	ASN	0	0.029	0.017	6.980	0.039	0.039	0.000	0.000	0.000	0.000
8	A	151	GLN	0	-0.001	0.006	10.010	0.106	0.106	0.000	0.000	0.000	0.000
9	A	152	LYS	1	0.740	0.870	6.829	0.017	0.017	0.000	0.000	0.000	0.000
10	A	153	GLU	-1	-0.907	-0.945	10.955	-0.357	-0.357	0.000	0.000	0.000	0.000
11	A	154	LEU	0	-0.013	-0.028	12.484	0.036	0.036	0.000	0.000	0.000	0.000
12	A	155	THR	0	-0.021	-0.022	14.783	0.022	0.022	0.000	0.000	0.000	0.000
13	A	156	LYS	1	0.786	0.875	14.145	0.062	0.062	0.000	0.000	0.000	0.000
14	A	157	MET	0	0.032	0.023	15.956	0.004	0.004	0.000	0.000	0.000	0.000
15	A	158	GLN	0	-0.037	-0.012	18.551	0.018	0.018	0.000	0.000	0.000	0.000
16	A	159	LEU	0	-0.007	-0.010	18.062	0.005	0.005	0.000	0.000	0.000	0.000
17	A	160	ASP	-1	-0.777	-0.868	19.669	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	161	ASN	0	-0.006	0.008	21.834	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	162	GLN	0	-0.030	-0.025	24.175	0.008	0.008	0.000	0.000	0.000	0.000
20	A	163	LYS	1	0.854	0.922	24.440	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	164	GLU	-1	-0.892	-0.952	25.829	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	165	ILE	0	0.025	0.006	27.619	0.001	0.001	0.000	0.000	0.000	0.000
23	A	166	ALA	0	-0.019	-0.008	29.506	0.001	0.001	0.000	0.000	0.000	0.000
24	A	167	GLU	-1	-0.834	-0.906	29.168	0.010	0.010	0.000	0.000	0.000	0.000
25	A	168	MET	0	0.009	0.021	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	169	GLN	0	-0.038	-0.007	33.873	0.003	0.003	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.033	-0.029	33.074	0.002	0.002	0.000	0.000	0.000	0.000
28	A	171	GLU	-1	-0.855	-0.916	35.862	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	172	THR	0	0.021	0.002	37.658	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	173	GLN	0	-0.036	-0.024	39.616	0.001	0.001	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.793	0.887	36.968	0.002	0.002	0.000	0.000	0.000	0.000
32	A	175	GLU	-1	-0.912	-0.947	41.846	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	176	ILE	0	-0.013	-0.007	43.556	0.000	0.000	0.000	0.000	0.000	0.000
34	A	177	ALA	0	0.014	0.009	45.312	0.000	0.000	0.000	0.000	0.000	0.000
35	A	178	GLY	0	0.003	0.006	46.302	0.000	0.000	0.000	0.000	0.000	0.000
36	A	179	ILE	0	0.024	0.007	47.264	0.000	0.000	0.000	0.000	0.000	0.000
37	A	180	GLN	0	-0.010	-0.004	49.243	0.001	0.001	0.000	0.000	0.000	0.000
38	A	181	SER	0	-0.024	-0.005	50.712	0.000	0.000	0.000	0.000	0.000	0.000
39	A	182	ALA	0	0.014	-0.004	52.139	0.000	0.000	0.000	0.000	0.000	0.000
40	A	183	THR	0	-0.005	-0.014	53.962	0.000	0.000	0.000	0.000	0.000	0.000
41	A	184	SER	0	0.013	0.017	55.513	0.000	0.000	0.000	0.000	0.000	0.000
42	A	185	ARG	1	0.896	0.953	55.757	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	186	GLN	0	-0.005	-0.001	58.127	0.000	0.000	0.000	0.000	0.000	0.000
44	A	187	ASN	0	0.067	0.028	59.737	0.000	0.000	0.000	0.000	0.000	0.000
45	A	188	THR	0	-0.054	-0.029	60.648	0.000	0.000	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.839	0.905	59.065	0.002	0.002	0.000	0.000	0.000	0.000
47	A	190	ASP	-1	-0.838	-0.915	63.988	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	191	GLN	0	-0.051	-0.021	64.050	0.000	0.000	0.000	0.000	0.000	0.000
49	A	192	VAL	0	-0.050	-0.024	66.339	0.000	0.000	0.000	0.000	0.000	0.000
50	A	193	TYR	0	-0.052	-0.036	68.807	0.000	0.000	0.000	0.000	0.000	0.000
51	A	194	ALA	0	0.043	0.012	70.349	0.000	0.000	0.000	0.000	0.000	0.000
52	A	195	GLN	0	0.011	0.006	70.447	0.000	0.000	0.000	0.000	0.000	0.000
53	A	196	ASN	0	0.023	0.001	68.660	0.001	0.001	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.837	-0.891	73.172	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	198	MET	0	-0.066	-0.042	75.660	0.000	0.000	0.000	0.000	0.000	0.000
56	A	199	LEU	0	0.032	0.042	74.147	0.000	0.000	0.000	0.000	0.000	0.000
57	A	200	ALA	0	0.021	0.009	77.472	0.000	0.000	0.000	0.000	0.000	0.000
58	A	201	TYR	0	-0.046	-0.031	79.206	0.000	0.000	0.000	0.000	0.000	0.000
59	A	202	GLN	0	0.012	-0.004	79.018	0.000	0.000	0.000	0.000	0.000	0.000
60	A	203	GLN	0	-0.005	0.006	77.054	0.000	0.000	0.000	0.000	0.000	0.000
61	A	204	LYS	1	0.948	0.965	81.761	0.000	0.000	0.000	0.000	0.000	0.000
62	A	205	GLU	-1	-0.832	-0.902	85.404	0.002	0.002	0.000	0.000	0.000	0.000
63	A	206	SER	0	0.018	-0.002	84.699	0.000	0.000	0.000	0.000	0.000	0.000
64	A	207	THR	0	-0.044	-0.018	85.536	0.000	0.000	0.000	0.000	0.000	0.000
65	A	208	ALA	0	-0.006	0.000	87.967	0.000	0.000	0.000	0.000	0.000	0.000
66	A	209	ARG	1	0.871	0.926	85.501	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	210	VAL	0	0.012	0.012	88.379	0.000	0.000	0.000	0.000	0.000	0.000
68	A	211	ALA	0	0.029	0.015	91.509	0.000	0.000	0.000	0.000	0.000	0.000
69	A	212	SER	0	-0.017	0.000	94.252	0.000	0.000	0.000	0.000	0.000	0.000
70	A	213	ILE	0	0.015	-0.003	91.990	0.000	0.000	0.000	0.000	0.000	0.000
71	A	214	MET	0	-0.012	-0.002	94.005	0.000	0.000	0.000	0.000	0.000	0.000
72	A	215	GLU	-1	-0.831	-0.904	96.992	0.002	0.002	0.000	0.000	0.000	0.000
73	A	216	ASN	0	-0.037	-0.015	97.914	0.000	0.000	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.046	-0.016	98.123	0.000	0.000	0.000	0.000	0.000	0.000
75	A	218	ASN	0	-0.022	-0.038	100.676	0.000	0.000	0.000	0.000	0.000	0.000
76	A	219	LEU	0	-0.012	0.011	103.258	0.000	0.000	0.000	0.000	0.000	0.000
77	A	220	SER	0	0.036	0.013	103.547	0.000	0.000	0.000	0.000	0.000	0.000
78	A	221	LYS	1	0.880	0.939	100.894	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.022	0.001	106.655	0.000	0.000	0.000	0.000	0.000	0.000
80	A	223	GLN	0	-0.008	-0.002	107.285	0.000	0.000	0.000	0.000	0.000	0.000
81	A	224	GLN	0	0.038	0.018	106.071	0.000	0.000	0.000	0.000	0.000	0.000
82	A	225	VAL	0	0.022	0.016	110.670	0.000	0.000	0.000	0.000	0.000	0.000
83	A	226	SER	0	-0.047	-0.037	113.074	0.000	0.000	0.000	0.000	0.000	0.000
84	A	227	GLU	-1	-0.829	-0.898	112.743	0.003	0.003	0.000	0.000	0.000	0.000
85	A	228	ILE	0	0.015	0.022	113.185	0.000	0.000	0.000	0.000	0.000	0.000
86	A	229	MET	0	-0.027	-0.016	116.773	0.000	0.000	0.000	0.000	0.000	0.000
87	A	230	ARG	1	0.882	0.915	114.029	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	231	GLN	0	-0.019	0.003	115.112	0.000	0.000	0.000	0.000	0.000	0.000
89	A	232	MET	0	-0.002	0.003	120.352	0.000	0.000	0.000	0.000	0.000	0.000
90	A	233	LEU	0	-0.023	-0.005	123.022	0.000	0.000	0.000	0.000	0.000	0.000
91	A	234	THR	0	0.035	0.008	122.285	0.000	0.000	0.000	0.000	0.000	0.000
92	A	235	GLN	0	-0.011	0.010	124.738	0.000	0.000	0.000	0.000	0.000	0.000
93	A	236	ALA	0	-0.014	-0.012	126.496	0.000	0.000	0.000	0.000	0.000	0.000
94	A	237	GLN	0	0.002	-0.012	126.234	0.000	0.000	0.000	0.000	0.000	0.000
95	A	238	THR	0	-0.004	-0.005	127.290	0.000	0.000	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.025	-0.012	129.900	0.000	0.000	0.000	0.000	0.000	0.000
97	A	240	GLY	0	0.028	0.012	132.604	0.000	0.000	0.000	0.000	0.000	0.000
98	A	241	GLN	0	-0.002	0.008	132.254	0.000	0.000	0.000	0.000	0.000	0.000
99	A	242	TYR	0	-0.004	-0.009	131.206	0.000	0.000	0.000	0.000	0.000	0.000
100	A	243	PHE	0	0.013	0.003	136.018	0.000	0.000	0.000	0.000	0.000	0.000
101	A	244	THR	0	-0.021	-0.018	136.790	0.000	0.000	0.000	0.000	0.000	0.000
102	A	245	ASN	0	0.009	0.003	135.236	0.000	0.000	0.000	0.000	0.000	0.000
103	A	246	ASP	-1	-0.870	-0.929	139.409	0.002	0.002	0.000	0.000	0.000	0.000
104	A	247	GLN	0	-0.017	-0.008	142.063	0.000	0.000	0.000	0.000	0.000	0.000
105	A	248	ILE	0	0.032	0.019	138.990	0.000	0.000	0.000	0.000	0.000	0.000
106	A	249	LYS	1	0.860	0.941	142.446	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	250	GLU	-1	-0.784	-0.856	145.560	0.002	0.002	0.000	0.000	0.000	0.000
108	A	251	MET	0	-0.023	-0.010	146.036	0.000	0.000	0.000	0.000	0.000	0.000
109	A	252	THR	0	-0.009	-0.014	145.988	0.000	0.000	0.000	0.000	0.000	0.000
110	A	253	ARG	1	0.799	0.867	148.546	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	254	LYS	1	0.806	0.901	151.180	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	255	VAL	0	0.041	0.024	149.174	0.000	0.000	0.000	0.000	0.000	0.000
113	A	256	SER	0	-0.048	-0.036	152.322	0.000	0.000	0.000	0.000	0.000	0.000
114	A	257	ALA	0	0.045	0.017	154.245	0.000	0.000	0.000	0.000	0.000	0.000
115	A	258	GLU	-1	-0.825	-0.908	153.560	0.001	0.001	0.000	0.000	0.000	0.000
116	A	259	VAL	0	-0.035	-0.010	154.318	0.000	0.000	0.000	0.000	0.000	0.000
117	A	260	ASP	-1	-0.884	-0.936	157.313	0.001	0.001	0.000	0.000	0.000	0.000
118	A	261	LEU	0	-0.072	-0.034	160.142	0.000	0.000	0.000	0.000	0.000	0.000
119	A	262	VAL	0	0.036	0.011	158.194	0.000	0.000	0.000	0.000	0.000	0.000
120	A	263	HIS	0	0.021	0.018	158.533	0.000	0.000	0.000	0.000	0.000	0.000
121	A	264	GLN	0	-0.010	-0.008	162.645	0.000	0.000	0.000	0.000	0.000	0.000
122	A	265	GLN	0	-0.009	-0.007	162.549	0.000	0.000	0.000	0.000	0.000	0.000
123	A	266	THR	0	-0.020	-0.014	163.174	0.000	0.000	0.000	0.000	0.000	0.000
124	A	267	GLN	0	0.001	-0.002	165.779	0.000	0.000	0.000	0.000	0.000	0.000
125	A	268	ASN	0	-0.028	-0.006	168.524	0.000	0.000	0.000	0.000	0.000	0.000
126	A	269	GLN	0	-0.040	0.004	167.472	0.000	0.000	0.000	0.000	0.000	0.000
127	A	270	ARG	1	0.824	0.904	166.518	-0.001	-0.001	0.000	0.000	0.000	0.000

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