FMO DATABASE

FMODB ID: 8988Y

Calculation Name: 1SV4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SV4

Chain ID: A

ChEMBL ID:

UniProt ID: Q01842

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-534425.510227
FMO2-HF: Nuclear repulsion	502304.665951
FMO2-HF: Total energy	-32120.844276
FMO2-MP2: Total energy	-32212.626928

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:42:GLN)

Summations of interaction energy for fragment #1(A:42:GLN)

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.
-9.888	-4.997	0.571	-2.192	-3.271	-0.008

Interaction energy analysis for fragmet #1(A:42:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.018

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	44	PRO	0	-0.031	-0.013	3.832	-1.019	0.229	-0.004	-0.458	-0.786	0.002
4	A	45	PRO	0	0.058	0.008	5.469	0.129	0.129	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.046	-0.014	7.977	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	47	LEU	0	-0.038	-0.002	8.483	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	48	PRO	0	0.002	0.009	11.198	0.029	0.029	0.000	0.000	0.000	0.000
8	A	49	SER	0	0.069	0.027	11.942	0.017	0.017	0.000	0.000	0.000	0.000
9	A	50	ASP	-1	-0.827	-0.906	12.983	0.322	0.322	0.000	0.000	0.000	0.000
10	A	51	PRO	0	0.071	0.015	13.239	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.883	0.938	15.555	-0.249	-0.249	0.000	0.000	0.000	0.000
12	A	53	LEU	0	-0.071	-0.040	18.033	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	54	TRP	0	-0.046	0.002	11.012	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	55	SER	0	0.054	0.028	17.533	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	56	ARG	1	0.955	0.950	18.295	-0.211	-0.211	0.000	0.000	0.000	0.000
16	A	57	GLU	-1	-0.878	-0.942	17.637	0.335	0.335	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.794	-0.891	14.516	0.492	0.492	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.011	-0.007	13.630	0.038	0.038	0.000	0.000	0.000	0.000
19	A	60	LEU	0	-0.028	-0.001	14.115	0.013	0.013	0.000	0.000	0.000	0.000
20	A	61	VAL	0	-0.010	-0.016	9.986	0.057	0.057	0.000	0.000	0.000	0.000
21	A	62	PHE	0	0.033	0.019	8.995	0.049	0.049	0.000	0.000	0.000	0.000
22	A	63	LEU	0	0.020	0.000	9.632	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	64	ARG	1	0.923	0.959	10.459	-0.879	-0.879	0.000	0.000	0.000	0.000
24	A	65	PHE	0	-0.025	-0.011	2.516	-0.156	1.043	0.475	-0.431	-1.243	0.001
25	A	66	CYS	0	0.009	0.008	6.976	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	67	VAL	0	-0.013	-0.016	8.732	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	68	ARG	1	0.920	0.952	4.845	-3.164	-3.164	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.945	-0.955	3.169	-5.720	-3.276	0.100	-1.303	-1.242	-0.011
29	A	70	PHE	0	-0.051	-0.033	6.573	-0.414	-0.414	0.000	0.000	0.000	0.000
30	A	71	ASP	-1	-0.925	-0.943	9.655	-0.186	-0.186	0.000	0.000	0.000	0.000
31	A	72	LEU	0	-0.085	-0.029	11.456	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	73	PRO	0	0.000	-0.018	14.272	0.065	0.065	0.000	0.000	0.000	0.000
33	A	74	LYS	1	0.917	0.959	16.489	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	75	LEU	0	0.051	0.027	14.959	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	76	ASP	-1	-0.853	-0.930	18.311	0.212	0.212	0.000	0.000	0.000	0.000
36	A	77	PHE	0	-0.001	-0.035	14.497	0.003	0.003	0.000	0.000	0.000	0.000
37	A	78	ASP	-1	-0.870	-0.904	19.834	0.224	0.224	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.070	-0.027	22.336	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	80	PHE	0	0.002	-0.005	18.728	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	81	GLN	0	-0.024	0.001	20.247	0.023	0.023	0.000	0.000	0.000	0.000
41	A	82	MET	0	-0.118	-0.061	20.529	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	83	ASN	0	0.009	0.006	20.342	0.013	0.013	0.000	0.000	0.000	0.000
43	A	84	GLY	0	0.100	0.036	17.939	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.959	0.985	18.747	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	86	ARG	1	0.901	0.942	21.864	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	87	LEU	0	0.052	0.036	15.105	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	88	CYS	0	-0.030	-0.014	17.757	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	89	LEU	0	-0.088	-0.043	19.405	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	90	LEU	0	-0.072	-0.009	19.696	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	91	THR	0	0.006	-0.024	21.556	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	92	ARG	1	0.978	0.982	20.749	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	93	ALA	0	0.003	-0.010	21.807	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	94	ASP	-1	-0.803	-0.851	23.267	0.104	0.104	0.000	0.000	0.000	0.000
54	A	95	PHE	0	-0.001	-0.010	16.431	0.005	0.005	0.000	0.000	0.000	0.000
55	A	96	GLY	0	-0.018	-0.009	20.755	0.000	0.000	0.000	0.000	0.000	0.000
56	A	97	HIS	0	-0.072	-0.062	22.687	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	98	ARG	1	0.856	0.923	21.492	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	99	CYS	0	-0.029	0.004	17.116	0.011	0.011	0.000	0.000	0.000	0.000
59	A	100	PRO	0	0.019	0.007	20.652	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	101	GLY	0	-0.025	0.001	20.564	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	102	ALA	0	0.052	0.005	15.597	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	103	GLY	0	0.027	0.018	16.183	0.010	0.010	0.000	0.000	0.000	0.000
63	A	104	ASP	-1	-0.883	-0.959	17.109	0.025	0.025	0.000	0.000	0.000	0.000
64	A	105	VAL	0	0.029	0.028	11.649	0.012	0.012	0.000	0.000	0.000	0.000
65	A	106	LEU	0	-0.008	0.003	12.445	0.033	0.033	0.000	0.000	0.000	0.000
66	A	107	HIS	0	-0.003	-0.003	13.403	0.034	0.034	0.000	0.000	0.000	0.000
67	A	108	ASN	0	-0.003	-0.009	13.460	0.009	0.009	0.000	0.000	0.000	0.000
68	A	109	VAL	0	0.057	0.019	8.053	0.044	0.044	0.000	0.000	0.000	0.000
69	A	110	LEU	0	-0.007	-0.005	10.969	0.114	0.114	0.000	0.000	0.000	0.000
70	A	111	GLN	0	0.000	-0.006	12.869	0.036	0.036	0.000	0.000	0.000	0.000
71	A	112	MET	0	-0.033	-0.018	9.977	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	113	LEU	0	0.045	0.038	7.884	0.031	0.031	0.000	0.000	0.000	0.000
73	A	114	ILE	0	-0.028	-0.018	11.766	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	115	ILE	0	-0.056	-0.027	15.227	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.968	-0.986	9.431	1.211	1.211	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.086	-0.038	13.697	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	118	HIS	0	-0.069	-0.029	15.417	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	119	SER	0	-0.034	-0.007	16.412	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:GLN)