FMO DATABASE

FMODB ID: ZY33N

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-652158.273982
FMO2-HF: Nuclear repulsion	599445.715811
FMO2-HF: Total energy	-52712.558171
FMO2-MP2: Total energy	-52861.581364

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.
-0.616	1.13	-0.006	-0.56	-1.178	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 : -0.022 / q_NPA : -0.031

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	0.066	0.017	3.872	-0.856	0.466	-0.011	-0.514	-0.796	0.001
4	A	147	GLY	0	0.000	0.016	5.089	0.325	0.436	-0.001	-0.005	-0.105	0.000
5	A	148	PHE	0	-0.005	-0.014	5.291	0.182	0.182	0.000	0.000	0.000	0.000
6	A	149	GLU	-1	-0.798	-0.890	3.609	-0.325	-0.012	0.006	-0.041	-0.277	0.000
7	A	150	ASN	0	0.018	0.015	6.707	0.094	0.094	0.000	0.000	0.000	0.000
8	A	151	GLN	0	-0.002	0.003	9.666	0.102	0.102	0.000	0.000	0.000	0.000
9	A	152	LYS	1	0.782	0.886	6.455	0.068	0.068	0.000	0.000	0.000	0.000
10	A	153	GLU	-1	-0.919	-0.960	10.512	-0.299	-0.299	0.000	0.000	0.000	0.000
11	A	154	LEU	0	-0.001	-0.013	12.153	0.040	0.040	0.000	0.000	0.000	0.000
12	A	155	THR	0	-0.032	-0.028	14.421	0.034	0.034	0.000	0.000	0.000	0.000
13	A	156	LYS	1	0.772	0.868	13.830	0.067	0.067	0.000	0.000	0.000	0.000
14	A	157	MET	0	0.024	0.012	15.404	0.009	0.009	0.000	0.000	0.000	0.000
15	A	158	GLN	0	-0.027	-0.010	18.319	0.018	0.018	0.000	0.000	0.000	0.000
16	A	159	LEU	0	-0.009	-0.004	17.450	0.008	0.008	0.000	0.000	0.000	0.000
17	A	160	ASP	-1	-0.783	-0.869	19.155	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	161	ASN	0	-0.002	0.004	21.644	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	162	GLN	0	-0.031	-0.025	23.910	0.008	0.008	0.000	0.000	0.000	0.000
20	A	163	LYS	1	0.851	0.915	24.062	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	164	GLU	-1	-0.905	-0.961	25.683	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	165	ILE	0	0.011	0.005	27.513	0.002	0.002	0.000	0.000	0.000	0.000
23	A	166	ALA	0	-0.012	0.000	29.104	0.002	0.002	0.000	0.000	0.000	0.000
24	A	167	GLU	-1	-0.812	-0.883	28.878	0.010	0.010	0.000	0.000	0.000	0.000
25	A	168	MET	0	0.004	0.010	30.256	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	169	GLN	0	-0.029	0.003	33.598	0.003	0.003	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.016	-0.036	32.605	0.002	0.002	0.000	0.000	0.000	0.000
28	A	171	GLU	-1	-0.868	-0.912	35.626	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	172	THR	0	0.019	0.000	37.420	0.000	0.000	0.000	0.000	0.000	0.000
30	A	173	GLN	0	-0.037	-0.023	39.091	0.001	0.001	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.787	0.877	36.652	0.002	0.002	0.000	0.000	0.000	0.000
32	A	175	GLU	-1	-0.922	-0.948	41.542	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	176	ILE	0	-0.004	-0.004	43.275	0.000	0.000	0.000	0.000	0.000	0.000
34	A	177	ALA	0	0.009	0.008	44.799	0.000	0.000	0.000	0.000	0.000	0.000
35	A	178	GLY	0	0.009	0.005	45.794	0.000	0.000	0.000	0.000	0.000	0.000
36	A	179	ILE	0	0.022	0.005	46.982	0.000	0.000	0.000	0.000	0.000	0.000
37	A	180	GLN	0	-0.006	0.006	48.809	0.001	0.001	0.000	0.000	0.000	0.000
38	A	181	SER	0	-0.017	-0.001	50.155	0.000	0.000	0.000	0.000	0.000	0.000
39	A	182	ALA	0	0.007	-0.003	51.566	0.000	0.000	0.000	0.000	0.000	0.000
40	A	183	THR	0	-0.007	-0.014	53.430	0.000	0.000	0.000	0.000	0.000	0.000
41	A	184	SER	0	0.010	0.003	55.022	0.000	0.000	0.000	0.000	0.000	0.000
42	A	185	ARG	1	0.887	0.951	55.205	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	186	GLN	0	-0.019	-0.016	57.578	0.000	0.000	0.000	0.000	0.000	0.000
44	A	187	ASN	0	0.047	0.012	58.977	0.000	0.000	0.000	0.000	0.000	0.000
45	A	188	THR	0	-0.049	-0.035	60.104	0.000	0.000	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.848	0.922	58.763	0.003	0.003	0.000	0.000	0.000	0.000
47	A	190	ASP	-1	-0.814	-0.897	63.682	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	191	GLN	0	-0.044	-0.010	63.619	0.000	0.000	0.000	0.000	0.000	0.000
49	A	192	VAL	0	-0.037	-0.021	65.908	0.000	0.000	0.000	0.000	0.000	0.000
50	A	193	TYR	0	-0.064	-0.047	68.312	0.000	0.000	0.000	0.000	0.000	0.000
51	A	194	ALA	0	0.053	0.021	69.953	0.000	0.000	0.000	0.000	0.000	0.000
52	A	195	GLN	0	-0.010	-0.007	70.058	0.000	0.000	0.000	0.000	0.000	0.000
53	A	196	ASN	0	-0.014	-0.019	68.293	0.000	0.000	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.838	-0.884	72.773	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	198	MET	0	-0.025	-0.018	75.324	0.000	0.000	0.000	0.000	0.000	0.000
56	A	199	LEU	0	0.027	0.028	74.241	0.000	0.000	0.000	0.000	0.000	0.000
57	A	200	ALA	0	0.019	0.016	77.138	0.000	0.000	0.000	0.000	0.000	0.000
58	A	201	TYR	0	-0.016	-0.003	78.821	0.000	0.000	0.000	0.000	0.000	0.000
59	A	202	GLN	0	0.033	0.002	79.036	0.000	0.000	0.000	0.000	0.000	0.000
60	A	203	GLN	0	0.007	0.006	76.912	0.000	0.000	0.000	0.000	0.000	0.000
61	A	204	LYS	1	0.892	0.953	80.935	0.000	0.000	0.000	0.000	0.000	0.000
62	A	205	GLU	-1	-0.813	-0.895	85.285	0.002	0.002	0.000	0.000	0.000	0.000
63	A	206	SER	0	0.037	0.008	84.725	0.000	0.000	0.000	0.000	0.000	0.000
64	A	207	THR	0	-0.047	-0.029	85.397	0.000	0.000	0.000	0.000	0.000	0.000
65	A	208	ALA	0	-0.006	-0.002	87.836	0.000	0.000	0.000	0.000	0.000	0.000
66	A	209	ARG	1	0.838	0.906	85.039	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	210	VAL	0	0.005	0.006	88.013	0.000	0.000	0.000	0.000	0.000	0.000
68	A	211	ALA	0	0.033	0.016	91.195	0.000	0.000	0.000	0.000	0.000	0.000
69	A	212	SER	0	-0.010	0.002	93.921	0.000	0.000	0.000	0.000	0.000	0.000
70	A	213	ILE	0	0.019	0.001	91.670	0.000	0.000	0.000	0.000	0.000	0.000
71	A	214	MET	0	-0.017	0.005	93.807	0.000	0.000	0.000	0.000	0.000	0.000
72	A	215	GLU	-1	-0.821	-0.901	96.730	0.002	0.002	0.000	0.000	0.000	0.000
73	A	216	ASN	0	-0.028	-0.010	97.686	0.000	0.000	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.027	-0.023	97.837	0.000	0.000	0.000	0.000	0.000	0.000
75	A	218	ASN	0	-0.048	-0.043	100.343	0.000	0.000	0.000	0.000	0.000	0.000
76	A	219	LEU	0	-0.008	0.002	102.990	0.000	0.000	0.000	0.000	0.000	0.000
77	A	220	SER	0	0.006	-0.004	103.308	0.000	0.000	0.000	0.000	0.000	0.000
78	A	221	LYS	1	0.885	0.939	100.757	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.049	0.024	106.712	0.000	0.000	0.000	0.000	0.000	0.000
80	A	223	GLN	0	-0.016	0.005	107.289	0.000	0.000	0.000	0.000	0.000	0.000
81	A	224	GLN	0	0.025	0.013	105.806	0.000	0.000	0.000	0.000	0.000	0.000
82	A	225	VAL	0	0.011	0.005	110.357	0.000	0.000	0.000	0.000	0.000	0.000
83	A	226	SER	0	-0.032	-0.034	112.808	0.000	0.000	0.000	0.000	0.000	0.000
84	A	227	GLU	-1	-0.820	-0.885	112.748	0.003	0.003	0.000	0.000	0.000	0.000
85	A	228	ILE	0	0.027	0.027	113.117	0.000	0.000	0.000	0.000	0.000	0.000
86	A	229	MET	0	-0.019	-0.009	116.697	0.000	0.000	0.000	0.000	0.000	0.000
87	A	230	ARG	1	0.873	0.913	113.670	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	231	GLN	0	-0.029	-0.007	114.765	0.000	0.000	0.000	0.000	0.000	0.000
89	A	232	MET	0	-0.010	-0.005	120.140	0.000	0.000	0.000	0.000	0.000	0.000
90	A	233	LEU	0	-0.021	-0.003	122.746	0.000	0.000	0.000	0.000	0.000	0.000
91	A	234	THR	0	0.040	0.006	121.951	0.000	0.000	0.000	0.000	0.000	0.000
92	A	235	GLN	0	-0.029	0.002	124.426	0.000	0.000	0.000	0.000	0.000	0.000
93	A	236	ALA	0	-0.002	0.000	126.265	0.000	0.000	0.000	0.000	0.000	0.000
94	A	237	GLN	0	-0.002	-0.016	125.623	0.000	0.000	0.000	0.000	0.000	0.000
95	A	238	THR	0	-0.021	-0.019	126.912	0.000	0.000	0.000	0.000	0.000	0.000
96	A	239	ALA	0	-0.012	-0.007	129.563	0.000	0.000	0.000	0.000	0.000	0.000
97	A	240	GLY	0	0.027	0.014	132.362	0.000	0.000	0.000	0.000	0.000	0.000
98	A	241	GLN	0	-0.006	0.002	131.910	0.000	0.000	0.000	0.000	0.000	0.000
99	A	242	TYR	0	-0.011	-0.006	131.108	0.000	0.000	0.000	0.000	0.000	0.000
100	A	243	PHE	0	0.037	0.011	135.805	0.000	0.000	0.000	0.000	0.000	0.000
101	A	244	THR	0	-0.026	-0.017	136.553	0.000	0.000	0.000	0.000	0.000	0.000
102	A	245	ASN	0	0.004	-0.002	134.689	0.000	0.000	0.000	0.000	0.000	0.000
103	A	246	ASP	-1	-0.872	-0.930	138.955	0.002	0.002	0.000	0.000	0.000	0.000
104	A	247	GLN	0	-0.022	-0.012	141.733	0.000	0.000	0.000	0.000	0.000	0.000
105	A	248	ILE	0	0.030	0.016	138.848	0.000	0.000	0.000	0.000	0.000	0.000
106	A	249	LYS	1	0.851	0.943	142.099	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	250	GLU	-1	-0.765	-0.844	145.418	0.002	0.002	0.000	0.000	0.000	0.000
108	A	251	MET	0	-0.002	0.002	145.792	0.000	0.000	0.000	0.000	0.000	0.000
109	A	252	THR	0	-0.015	-0.019	145.699	0.000	0.000	0.000	0.000	0.000	0.000
110	A	253	ARG	1	0.788	0.857	148.304	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	254	LYS	1	0.797	0.895	150.727	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	255	VAL	0	0.042	0.015	148.973	0.000	0.000	0.000	0.000	0.000	0.000
113	A	256	SER	0	-0.069	-0.040	152.091	0.000	0.000	0.000	0.000	0.000	0.000
114	A	257	ALA	0	0.055	0.022	154.022	0.000	0.000	0.000	0.000	0.000	0.000
115	A	258	GLU	-1	-0.816	-0.900	153.039	0.001	0.001	0.000	0.000	0.000	0.000
116	A	259	VAL	0	-0.015	-0.004	153.787	0.000	0.000	0.000	0.000	0.000	0.000
117	A	260	ASP	-1	-0.870	-0.937	156.832	0.001	0.001	0.000	0.000	0.000	0.000
118	A	261	LEU	0	-0.070	-0.027	159.653	0.000	0.000	0.000	0.000	0.000	0.000
119	A	262	VAL	0	0.032	0.015	157.745	0.000	0.000	0.000	0.000	0.000	0.000
120	A	263	HIS	0	0.004	0.016	158.087	0.000	0.000	0.000	0.000	0.000	0.000
121	A	264	GLN	0	0.002	-0.006	162.373	0.000	0.000	0.000	0.000	0.000	0.000
122	A	265	GLN	0	-0.025	-0.013	161.862	0.000	0.000	0.000	0.000	0.000	0.000
123	A	266	THR	0	-0.009	-0.016	162.634	0.000	0.000	0.000	0.000	0.000	0.000
124	A	267	GLN	0	0.003	0.010	165.300	0.000	0.000	0.000	0.000	0.000	0.000
125	A	268	ASN	0	-0.012	-0.007	168.255	0.000	0.000	0.000	0.000	0.000	0.000
126	A	269	GLN	0	-0.030	0.002	166.637	0.000	0.000	0.000	0.000	0.000	0.000
127	A	270	ARG	1	0.791	0.893	166.156	-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)