FMO DATABASE

FMODB ID: G56R1

Calculation Name: 2PIH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PIH

Chain ID: A

ChEMBL ID:

UniProt ID: O31779

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-857059.556203
FMO2-HF: Nuclear repulsion	808072.703455
FMO2-HF: Total energy	-48986.852749
FMO2-MP2: Total energy	-49131.129624

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:THR)

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

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.
-2.921	-0.194	-0.002	-1.431	-1.294	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.003

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	4	TYR	0	0.035	0.024	3.486	-1.615	1.112	-0.002	-1.431	-1.294	0.005
4	A	5	SER	0	-0.019	-0.041	5.968	0.043	0.043	0.000	0.000	0.000	0.000
5	A	6	LYS	1	1.009	0.972	7.542	0.298	0.298	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.952	0.981	10.656	-0.251	-0.251	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.790	-0.854	7.099	0.268	0.268	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.042	0.017	10.328	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.008	0.000	12.457	0.046	0.046	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.038	-0.028	13.143	0.043	0.043	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.006	-0.001	9.885	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.035	0.024	15.307	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.916	0.951	18.032	0.076	0.076	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.001	-0.004	16.349	0.039	0.039	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.053	0.032	19.511	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.030	0.010	21.210	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.884	0.946	20.443	0.037	0.037	0.000	0.000	0.000	0.000
18	A	19	MET	0	0.035	0.034	20.191	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.016	0.021	24.591	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.101	-0.054	27.341	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-1.019	-1.004	27.601	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.004	-0.008	29.261	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.942	-0.981	31.825	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.821	-0.914	33.145	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.014	-0.016	31.222	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.891	-0.953	34.522	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.028	-0.010	36.826	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.015	-0.002	36.441	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.844	0.934	34.239	0.055	0.055	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.894	0.957	38.839	0.057	0.057	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.032	0.025	41.844	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.926	-0.979	38.760	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.045	-0.020	42.571	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.005	0.002	44.280	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.040	-0.015	43.930	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.130	-0.072	43.191	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.931	-0.954	47.281	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.004	0.011	50.282	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.847	-0.929	52.522	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.822	0.908	55.521	0.025	0.025	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.066	0.031	49.276	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.023	0.021	52.249	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.076	-0.048	53.177	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.052	0.021	53.854	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.034	0.017	49.196	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.048	-0.032	52.279	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.014	-0.005	54.431	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.034	0.024	51.549	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.941	0.980	48.193	0.022	0.022	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.030	-0.015	53.155	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.008	-0.001	56.674	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.049	0.016	49.370	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.948	0.984	54.249	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.067	-0.042	55.577	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.044	0.031	55.193	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.013	0.001	52.530	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.018	-0.007	55.612	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.041	-0.035	59.061	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.887	0.951	54.038	0.024	0.024	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.033	0.010	57.784	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.078	-0.044	59.159	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.851	-0.914	61.271	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.875	0.943	62.818	0.014	0.014	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.038	-0.005	60.737	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.858	-0.937	63.115	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.041	-0.029	64.900	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.037	-0.014	57.388	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.969	0.988	60.341	0.023	0.023	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.028	-0.003	61.466	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.055	-0.032	58.185	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.815	-0.924	56.039	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.066	0.049	57.564	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.879	0.936	59.591	0.019	0.019	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.016	-0.008	53.537	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.869	-0.924	54.844	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.051	-0.030	55.988	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.033	-0.024	55.975	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.026	-0.020	50.400	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.876	-0.936	52.726	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.897	-0.933	54.618	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.062	-0.051	49.450	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.759	-0.852	48.024	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.917	-0.940	51.443	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.100	-0.036	52.434	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.039	0.015	51.555	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.037	0.011	48.946	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.021	0.000	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.029	-0.020	46.889	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.900	-0.954	46.002	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.030	-0.012	40.632	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.740	0.826	42.142	0.044	0.044	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.858	-0.927	42.087	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.041	-0.017	39.707	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.037	-0.029	37.923	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.029	-0.001	37.000	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.827	-0.918	36.916	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.009	-0.007	32.351	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.056	-0.040	32.415	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.885	-0.946	32.716	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.032	0.002	29.179	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.031	-0.029	27.503	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.007	0.014	27.751	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.040	0.028	28.273	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.009	0.014	23.450	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.027	-0.013	24.089	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.007	-0.011	24.388	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.015	-0.009	22.502	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.030	-0.018	18.794	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.004	0.000	20.200	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.067	-0.056	21.918	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.007	-0.002	17.722	0.045	0.045	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.018	-0.007	16.223	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.011	-0.009	17.637	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.000	0.003	19.957	0.015	0.015	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.872	-0.928	13.659	-0.718	-0.718	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.036	-0.018	15.569	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.015	-0.010	16.710	0.014	0.014	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.052	-0.037	16.871	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.052	-0.007	13.172	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.106	-0.052	15.314	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.016	0.010	17.793	0.037	0.037	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.060	-0.022	20.803	0.028	0.028	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.980	-0.984	22.734	-0.246	-0.246	0.000	0.000	0.000	0.000

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