FMO DATABASE

FMODB ID: 8957Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-859031.462998
FMO2-HF: Nuclear repulsion	810044.273034
FMO2-HF: Total energy	-48987.189964
FMO2-MP2: Total energy	-49131.408061

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.
-1.369	0.216	0.001	-0.72	-0.865	0.002

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 : -0.029 / q_NPA : -0.025

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	TYR	0	0.029	0.018	3.644	-2.464	-0.879	0.001	-0.720	-0.865	0.002
4	A	5	SER	0	-0.025	-0.041	6.026	0.917	0.917	0.000	0.000	0.000	0.000
5	A	6	LYS	1	1.010	0.970	7.860	0.531	0.531	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.954	0.991	10.808	0.732	0.732	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.789	-0.858	7.305	-1.777	-1.777	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.044	0.028	10.311	0.101	0.101	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.004	0.002	12.411	0.138	0.138	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.045	-0.036	12.709	0.086	0.086	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.015	-0.004	9.295	0.163	0.163	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.046	0.026	14.576	0.078	0.078	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.934	0.956	17.758	0.415	0.415	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.005	-0.007	15.301	0.099	0.099	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.035	0.017	18.610	0.029	0.029	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.017	0.001	20.287	0.034	0.034	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.859	0.941	19.727	0.367	0.367	0.000	0.000	0.000	0.000
18	A	19	MET	0	0.072	0.051	19.649	0.017	0.017	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.025	0.022	24.080	0.016	0.016	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.064	-0.039	26.645	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.978	-0.996	26.290	-0.193	-0.193	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.027	-0.014	28.447	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.935	-0.974	30.938	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.807	-0.902	32.241	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.021	-0.021	30.438	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.892	-0.946	33.654	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.020	-0.007	35.872	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.012	0.009	35.783	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.808	0.915	32.649	0.143	0.143	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.867	0.932	37.866	0.104	0.104	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.035	0.023	41.091	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.935	-0.981	38.036	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.040	-0.006	41.825	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.011	-0.016	43.734	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.053	-0.018	43.344	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.109	-0.067	43.217	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.922	-0.943	47.093	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.017	0.025	49.641	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.866	-0.939	52.115	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.810	0.909	55.259	0.048	0.048	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.076	0.040	48.891	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.003	0.007	51.893	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.056	-0.047	52.820	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.048	0.028	53.729	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.043	0.020	48.880	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.058	-0.034	51.939	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.007	-0.004	54.241	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.041	0.029	51.278	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.902	0.948	48.619	0.064	0.064	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.043	-0.011	53.245	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.028	0.009	56.857	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	GLN	0	0.060	0.021	49.341	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.947	0.978	54.260	0.045	0.045	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.074	-0.046	55.443	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.053	0.027	55.422	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.003	-0.004	52.560	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.001	-0.003	55.661	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.047	-0.035	59.021	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.862	0.921	53.994	0.049	0.049	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.029	0.002	57.633	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.062	-0.024	59.108	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.831	-0.903	61.616	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.894	0.960	63.106	0.033	0.033	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.015	-0.025	60.611	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.841	-0.909	63.272	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.020	-0.015	65.243	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.041	-0.008	57.577	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.913	0.943	60.547	0.033	0.033	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.009	-0.001	61.641	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.032	-0.015	58.423	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.781	-0.897	55.810	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.059	0.032	57.388	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.827	0.919	59.656	0.038	0.038	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.024	-0.011	53.347	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.901	-0.943	54.455	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.028	-0.016	55.691	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.026	-0.020	55.863	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.022	-0.015	50.301	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.889	-0.938	52.623	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.884	-0.931	54.636	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.060	-0.039	49.269	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.756	-0.854	47.682	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.915	-0.948	51.064	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.092	-0.031	51.933	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.025	0.004	51.041	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.029	0.012	48.233	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.028	-0.005	46.868	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.022	-0.012	46.361	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.905	-0.956	45.377	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.008	-0.003	40.337	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.744	0.832	41.663	0.074	0.074	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.852	-0.921	41.571	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.033	-0.023	39.197	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.029	-0.027	37.506	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.044	-0.006	36.795	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.845	-0.931	36.080	-0.110	-0.110	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.007	-0.003	31.907	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.043	-0.025	31.944	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.838	-0.928	32.204	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.039	0.004	28.385	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.042	-0.032	27.026	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.026	-0.003	27.571	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.025	0.016	28.209	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.005	0.013	22.960	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.025	-0.012	23.794	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	107	HIS	0	-0.015	-0.018	24.297	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.025	-0.016	22.533	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.029	-0.014	18.634	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.005	0.005	20.318	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.065	-0.036	22.039	0.026	0.026	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.007	-0.007	17.830	0.041	0.041	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.018	-0.017	16.250	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.020	-0.017	17.983	0.029	0.029	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.010	-0.014	20.227	0.046	0.046	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.850	-0.903	14.139	-0.226	-0.226	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.045	-0.012	16.167	0.058	0.058	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.013	0.013	17.504	0.047	0.047	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.050	-0.043	17.591	0.032	0.032	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.064	-0.023	13.873	0.058	0.058	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.077	-0.051	16.072	0.072	0.072	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.044	-0.007	18.632	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.014	-0.015	22.012	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-1.000	-0.990	23.133	0.007	0.007	0.000	0.000	0.000	0.000

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