FMO DATABASE

FMODB ID: 5JJYZ

Calculation Name: 4P55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P55

Chain ID: A

ChEMBL ID:

UniProt ID: Q2HR71

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-892838.520492
FMO2-HF: Nuclear repulsion	848721.988159
FMO2-HF: Total energy	-44116.532334
FMO2-MP2: Total energy	-44245.299233

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-24.064	-26.209	23.488	-11.741	-9.601	-0.085

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.084

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	4	TRP	0	0.061	0.026	2.858	-4.711	-1.748	1.099	-1.565	-2.497	-0.006
4	A	5	LEU	0	-0.091	-0.038	3.076	0.605	1.429	0.101	-0.244	-0.681	-0.001
5	A	6	THR	0	0.024	-0.009	4.779	0.549	0.619	-0.001	-0.013	-0.055	0.000
6	A	7	ASP	-1	-0.858	-0.918	6.874	-0.653	-0.653	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.018	0.016	7.875	0.309	0.309	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.057	-0.039	7.646	0.304	0.304	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.003	-0.005	10.555	0.200	0.200	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.855	-0.912	12.504	-0.456	-0.456	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.077	-0.046	13.397	0.122	0.122	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.083	-0.043	13.792	0.092	0.092	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.855	-0.919	16.618	-0.489	-0.489	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.069	-0.021	17.998	0.071	0.071	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.036	-0.022	19.849	0.044	0.044	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.864	0.938	19.885	0.213	0.213	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.030	0.021	16.862	0.019	0.019	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.024	0.002	20.051	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.036	-0.042	20.624	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.029	-0.006	15.650	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.062	0.036	18.541	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.010	-0.014	14.045	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.114	-0.062	19.816	0.051	0.051	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.820	-0.911	20.704	-0.344	-0.344	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.841	-0.912	19.561	-0.428	-0.428	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.035	-0.016	19.261	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.813	0.888	19.715	0.314	0.314	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.954	0.995	14.529	0.720	0.720	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.036	-0.023	15.632	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.056	0.032	11.142	0.043	0.043	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.051	-0.046	17.119	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.044	0.039	13.346	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.052	0.030	16.774	0.043	0.043	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.007	0.006	18.534	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.938	0.960	18.260	0.131	0.131	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.020	-0.013	21.623	0.012	0.012	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.924	0.962	25.113	0.126	0.126	0.000	0.000	0.000	0.000
38	A	39	ARG	1	1.037	1.017	23.484	0.110	0.110	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.838	-0.917	26.678	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.857	0.914	27.071	0.085	0.085	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.005	0.024	23.746	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.009	-0.014	26.774	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.839	-0.925	28.156	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.024	0.001	28.114	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.058	-0.025	23.148	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.761	-0.871	20.586	-0.158	-0.158	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.897	-0.977	19.064	-0.224	-0.224	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.017	0.005	11.793	0.018	0.018	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.042	-0.053	13.691	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.845	-0.917	14.927	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.057	0.027	15.235	0.024	0.024	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.035	-0.017	7.287	0.045	0.045	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.031	-0.022	10.826	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.829	-0.916	12.561	0.027	0.027	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.802	-0.890	8.555	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.801	0.897	7.966	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.786	0.883	9.236	0.134	0.134	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.796	0.877	10.914	0.126	0.126	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.084	-0.034	6.345	0.221	0.221	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.015	-0.005	8.329	0.241	0.241	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.055	-0.020	5.711	0.020	0.020	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.017	0.007	10.126	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.808	-0.884	12.514	0.104	0.104	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.040	-0.021	12.497	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.016	-0.002	14.926	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.879	-0.936	18.067	0.053	0.053	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.033	-0.014	19.436	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.876	-0.900	14.475	0.041	0.041	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.001	-0.013	17.011	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.121	0.052	13.949	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.047	-0.006	13.219	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.064	-0.037	13.866	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.001	0.006	10.310	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.094	0.046	9.236	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.010	-0.008	9.043	-0.131	-0.131	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.778	0.846	10.333	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.050	0.036	3.645	-0.071	0.183	0.003	-0.051	-0.207	0.000
78	A	79	LEU	0	0.045	0.020	5.496	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.840	0.917	7.154	0.217	0.217	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.024	-0.019	6.177	-0.288	-0.288	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.029	-0.002	2.635	-0.339	0.726	0.550	-0.640	-0.975	0.005
82	A	83	ASN	0	-0.016	-0.004	4.596	-1.531	-1.502	-0.001	-0.013	-0.015	0.000
83	A	84	ARG	0	0.092	0.080	1.720	-20.459	-27.809	21.737	-9.215	-5.171	-0.083
84	A	85	ALA	0	0.004	0.007	6.997	0.192	0.192	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.824	0.908	10.410	0.693	0.693	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.024	-0.024	13.377	0.036	0.036	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.786	-0.866	16.725	-0.357	-0.357	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.885	0.965	20.333	0.173	0.173	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.047	0.015	23.581	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.055	0.004	19.986	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.048	-0.018	20.206	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.033	0.025	22.473	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.002	-0.012	24.577	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LYS	1	1.002	1.013	25.768	0.213	0.213	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.035	0.016	27.887	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.909	0.959	30.749	0.116	0.116	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.014	0.003	22.553	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.862	0.936	22.931	0.163	0.163	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.015	0.017	21.010	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.040	-0.027	16.906	0.050	0.050	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.930	0.964	17.736	0.330	0.330	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.045	-0.025	11.509	0.020	0.020	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.024	-0.004	14.710	0.028	0.028	0.000	0.000	0.000	0.000
104	A	105	MET	0	0.032	0.027	8.543	0.071	0.071	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.060	-0.023	8.680	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)