FMO DATABASE

FMODB ID: QYV4Y

Calculation Name: 1SPP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SPP

Chain ID: B

ChEMBL ID:

UniProt ID: P35495

Base Structure: X-ray

Registration Date: 2023-06-22

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	110
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-875415.466106
FMO2-HF: Nuclear repulsion	831602.843804
FMO2-HF: Total energy	-43812.622301
FMO2-MP2: Total energy	-43936.858058

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(B:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-13.185	-8.477	8.35	-6.548	-6.508	-0.054

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / 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

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	B	3	ILE	0	0.049	0.029	3.327	-0.948	1.465	0.002	-1.206	-1.209	0.004
4	B	4	ASN	0	-0.022	-0.044	5.597	0.314	0.314	0.000	0.000	0.000	0.000
5	B	5	GLY	0	0.069	0.018	8.904	0.133	0.133	0.000	0.000	0.000	0.000
6	B	6	PRO	0	0.014	0.012	11.058	0.015	0.015	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.807	-0.871	10.583	-0.350	-0.350	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.864	-0.934	8.275	-0.983	-0.983	0.000	0.000	0.000	0.000
9	B	9	CYS	0	-0.144	-0.029	11.277	-0.039	-0.039	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.010	0.003	14.651	0.051	0.051	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.837	0.931	10.307	0.684	0.684	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.004	-0.007	11.900	-0.030	-0.030	0.000	0.000	0.000	0.000
13	B	13	ILE	0	-0.026	-0.008	5.933	-0.043	-0.043	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.891	0.921	6.859	0.732	0.732	0.000	0.000	0.000	0.000
15	B	15	ASP	-1	-0.820	-0.896	1.965	-12.678	-12.471	7.117	-4.004	-3.320	-0.050
16	B	16	THR	0	0.037	-0.001	4.662	0.066	0.086	-0.001	-0.005	-0.012	0.000
17	B	17	SER	0	-0.030	-0.034	4.210	0.035	0.129	-0.001	-0.031	-0.062	0.000
18	B	18	GLY	0	0.016	0.017	2.471	-3.439	-1.578	1.203	-1.522	-1.542	-0.008
19	B	19	SER	0	-0.031	-0.010	3.042	2.569	2.674	0.032	0.242	-0.380	0.000
20	B	20	ILE	0	-0.003	0.006	5.757	-0.591	-0.671	-0.001	-0.011	0.093	0.000
21	B	21	SER	0	0.007	0.010	8.548	0.290	0.290	0.000	0.000	0.000	0.000
22	B	22	ASN	0	-0.010	0.001	11.047	-0.015	-0.015	0.000	0.000	0.000	0.000
23	B	23	THR	0	-0.024	-0.022	13.308	0.043	0.043	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.788	-0.904	15.676	-0.220	-0.220	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.838	0.899	13.595	0.359	0.359	0.000	0.000	0.000	0.000
26	B	26	GLN	0	0.006	0.002	14.931	0.016	0.016	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.932	0.964	16.474	0.401	0.401	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.034	-0.030	20.441	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.007	0.016	21.268	0.007	0.007	0.000	0.000	0.000	0.000
30	B	31	THR	0	0.004	-0.022	16.230	0.042	0.042	0.000	0.000	0.000	0.000
31	B	32	TRP	0	-0.008	0.011	11.179	-0.038	-0.038	0.000	0.000	0.000	0.000
32	B	33	THR	0	-0.006	-0.005	12.926	0.044	0.044	0.000	0.000	0.000	0.000
33	B	34	ILE	0	0.035	0.026	9.144	-0.069	-0.069	0.000	0.000	0.000	0.000
34	B	35	LEU	0	-0.004	-0.002	10.517	0.164	0.164	0.000	0.000	0.000	0.000
35	B	36	MET	0	-0.017	0.026	7.659	0.049	0.049	0.000	0.000	0.000	0.000
36	B	37	LYS	1	0.859	0.910	12.048	0.029	0.029	0.000	0.000	0.000	0.000
37	B	38	PRO	0	0.030	-0.003	14.684	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.799	-0.868	16.897	-0.038	-0.038	0.000	0.000	0.000	0.000
39	B	40	GLN	0	-0.012	-0.019	11.265	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	41	LYS	1	0.855	0.930	15.554	0.162	0.162	0.000	0.000	0.000	0.000
41	B	42	VAL	0	-0.003	0.003	11.044	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.939	0.973	12.184	0.230	0.230	0.000	0.000	0.000	0.000
43	B	44	MET	0	-0.029	-0.010	11.089	-0.132	-0.132	0.000	0.000	0.000	0.000
44	B	45	ALA	0	0.011	0.008	11.861	0.113	0.113	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.023	0.006	12.533	-0.120	-0.120	0.000	0.000	0.000	0.000
46	B	47	PRO	0	-0.038	0.003	13.639	0.054	0.054	0.000	0.000	0.000	0.000
47	B	48	TYR	0	0.016	-0.014	16.560	0.046	0.046	0.000	0.000	0.000	0.000
48	B	49	LEU	0	-0.039	-0.004	18.199	-0.042	-0.042	0.000	0.000	0.000	0.000
49	B	50	ASN	0	0.015	-0.002	20.497	0.033	0.033	0.000	0.000	0.000	0.000
50	B	51	LEU	0	-0.004	0.009	20.233	0.003	0.003	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.028	0.028	24.095	0.018	0.018	0.000	0.000	0.000	0.000
52	B	53	CYS	0	-0.006	-0.042	23.486	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	54	GLY	0	0.014	0.023	28.468	0.012	0.012	0.000	0.000	0.000	0.000
54	B	55	LYS	1	0.846	0.934	25.642	0.187	0.187	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.759	-0.841	22.828	-0.251	-0.251	0.000	0.000	0.000	0.000
56	B	57	TYR	0	-0.019	-0.012	23.792	0.011	0.011	0.000	0.000	0.000	0.000
57	B	58	VAL	0	-0.004	-0.003	17.752	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	59	GLU	-1	-0.814	-0.872	19.975	-0.209	-0.209	0.000	0.000	0.000	0.000
59	B	60	VAL	0	0.014	0.010	16.599	-0.052	-0.052	0.000	0.000	0.000	0.000
60	B	61	PHE	0	0.003	-0.002	18.496	0.041	0.041	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.745	-0.835	18.519	-0.296	-0.296	0.000	0.000	0.000	0.000
62	B	63	GLY	0	0.055	0.023	18.746	0.035	0.035	0.000	0.000	0.000	0.000
63	B	64	LEU	0	0.039	0.039	18.295	-0.047	-0.047	0.000	0.000	0.000	0.000
64	B	65	LEU	0	-0.015	-0.018	19.851	0.011	0.011	0.000	0.000	0.000	0.000
65	B	66	SER	0	-0.016	0.003	21.835	0.010	0.010	0.000	0.000	0.000	0.000
66	B	67	GLY	0	-0.003	0.018	22.894	0.020	0.020	0.000	0.000	0.000	0.000
67	B	68	PRO	0	0.017	-0.012	23.875	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	69	SER	0	-0.026	-0.023	23.108	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	70	TYR	0	-0.023	-0.035	19.004	0.008	0.008	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.028	0.026	23.506	0.018	0.018	0.000	0.000	0.000	0.000
71	B	72	LYS	1	0.787	0.877	23.356	0.189	0.189	0.000	0.000	0.000	0.000
72	B	73	LEU	0	0.024	0.008	20.870	0.016	0.016	0.000	0.000	0.000	0.000
73	B	75	ALA	0	0.024	0.015	23.879	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	76	GLY	0	0.040	0.017	23.089	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	77	ALA	0	-0.005	-0.014	20.648	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	78	ALA	0	-0.022	-0.008	18.405	0.007	0.007	0.000	0.000	0.000	0.000
77	B	79	ILE	0	0.022	0.035	18.166	0.012	0.012	0.000	0.000	0.000	0.000
78	B	80	VAL	0	-0.017	-0.022	15.879	-0.045	-0.045	0.000	0.000	0.000	0.000
79	B	81	PHE	0	0.018	0.003	16.019	0.026	0.026	0.000	0.000	0.000	0.000
80	B	82	LEU	0	-0.019	-0.025	15.932	-0.021	-0.021	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.002	0.018	16.682	0.014	0.014	0.000	0.000	0.000	0.000
82	B	84	THR	0	-0.055	-0.080	18.473	0.030	0.030	0.000	0.000	0.000	0.000
83	B	85	ALA	0	0.063	0.039	19.619	0.025	0.025	0.000	0.000	0.000	0.000
84	B	86	ASN	0	-0.018	0.005	15.527	-0.020	-0.020	0.000	0.000	0.000	0.000
85	B	87	THR	0	-0.062	-0.043	14.458	-0.044	-0.044	0.000	0.000	0.000	0.000
86	B	88	MET	0	0.000	0.007	13.947	0.022	0.022	0.000	0.000	0.000	0.000
87	B	89	THR	0	-0.050	-0.025	14.261	-0.108	-0.108	0.000	0.000	0.000	0.000
88	B	90	ILE	0	0.010	0.009	12.030	0.041	0.041	0.000	0.000	0.000	0.000
89	B	91	LYS	1	0.925	0.969	16.029	0.246	0.246	0.000	0.000	0.000	0.000
90	B	92	TYR	0	-0.009	-0.020	17.944	0.017	0.017	0.000	0.000	0.000	0.000
91	B	93	ASN	0	0.008	-0.012	19.666	0.008	0.008	0.000	0.000	0.000	0.000
92	B	94	ARG	1	0.798	0.884	21.512	0.249	0.249	0.000	0.000	0.000	0.000
93	B	95	ILE	0	0.026	0.025	25.394	0.005	0.005	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.017	-0.009	28.960	0.013	0.013	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.064	0.018	28.351	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	98	ASN	0	0.006	-0.006	25.222	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	99	SER	0	0.024	0.025	23.386	-0.013	-0.013	0.000	0.000	0.000	0.000
98	B	100	SER	0	-0.091	-0.040	18.951	0.004	0.004	0.000	0.000	0.000	0.000
99	B	101	SER	0	0.043	-0.009	21.645	0.022	0.022	0.000	0.000	0.000	0.000
100	B	102	PRO	0	-0.045	-0.009	17.339	-0.043	-0.043	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.021	-0.007	14.963	0.022	0.022	0.000	0.000	0.000	0.000
102	B	104	LEU	0	0.003	-0.004	9.853	-0.066	-0.066	0.000	0.000	0.000	0.000
103	B	105	ILE	0	0.012	0.007	9.655	0.105	0.105	0.000	0.000	0.000	0.000
104	B	106	TYR	0	0.018	0.004	7.712	-0.279	-0.279	0.000	0.000	0.000	0.000
105	B	107	PHE	0	-0.009	-0.010	4.675	0.120	0.208	-0.001	-0.011	-0.076	0.000
106	B	108	TYR	0	0.040	0.004	6.638	-0.170	-0.170	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.045	0.025	8.555	0.015	0.015	0.000	0.000	0.000	0.000
108	B	110	SER	0	-0.018	-0.007	11.059	0.125	0.125	0.000	0.000	0.000	0.000
109	B	111	SER	0	-0.032	-0.011	14.245	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	112	PRO	0	-0.021	0.008	16.728	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ALA)