FMO DATABASE

FMODB ID: YZ642

Calculation Name: 4IHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IHV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	91
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-561804.383195
FMO2-HF: Nuclear repulsion	524913.15334
FMO2-HF: Total energy	-36891.229855
FMO2-MP2: Total energy	-36996.29204

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
3.543	5.215	-0.024	-0.817	-0.832	0

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.008

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].
3	A	10	VAL	0	0.021	0.023	3.820	0.801	2.473	-0.024	-0.817	-0.832
4	A	11	LEU	0	-0.009	0.007	5.765	0.635	0.635	0.000	0.000	0.000
5	A	12	THR	0	-0.026	-0.009	6.855	0.115	0.115	0.000	0.000	0.000
6	A	13	VAL	0	-0.018	-0.008	9.606	-0.020	-0.020	0.000	0.000	0.000
7	A	14	SER	0	0.023	-0.001	12.435	0.059	0.059	0.000	0.000	0.000
8	A	15	THR	0	-0.102	-0.059	14.533	-0.036	-0.036	0.000	0.000	0.000
9	A	16	VAL	0	0.073	0.032	16.850	0.028	0.028	0.000	0.000	0.000
10	A	17	ASN	0	0.000	0.004	18.772	-0.029	-0.029	0.000	0.000	0.000
11	A	18	SER	0	0.013	-0.005	20.843	-0.006	-0.006	0.000	0.000	0.000
12	A	19	GLN	0	-0.054	-0.035	22.197	-0.003	-0.003	0.000	0.000	0.000
13	A	20	ASP	-1	-0.898	-0.943	22.703	0.074	0.074	0.000	0.000	0.000
14	A	21	GLN	0	-0.027	0.010	17.999	0.020	0.020	0.000	0.000	0.000
15	A	22	VAL	0	0.013	-0.004	14.938	-0.008	-0.008	0.000	0.000	0.000
16	A	23	THR	0	0.003	0.002	12.354	0.093	0.093	0.000	0.000	0.000
17	A	24	GLN	0	0.011	0.014	8.806	-0.105	-0.105	0.000	0.000	0.000
18	A	25	LYS	1	0.923	0.971	10.341	0.154	0.154	0.000	0.000	0.000
19	A	26	PRO	0	0.033	0.017	7.398	-0.072	-0.072	0.000	0.000	0.000
20	A	27	LEU	0	0.068	0.028	9.929	0.083	0.083	0.000	0.000	0.000
21	A	28	ARG	1	0.898	0.932	6.971	1.182	1.182	0.000	0.000	0.000
22	A	29	ASP	-1	-0.810	-0.916	11.727	-0.192	-0.192	0.000	0.000	0.000
23	A	30	SER	0	0.002	0.003	14.654	0.064	0.064	0.000	0.000	0.000
24	A	31	VAL	0	0.037	0.031	16.664	0.027	0.027	0.000	0.000	0.000
25	A	32	LYS	1	0.871	0.933	13.978	0.234	0.234	0.000	0.000	0.000
26	A	33	GLN	0	-0.058	-0.031	18.653	0.023	0.023	0.000	0.000	0.000
27	A	34	ALA	0	0.019	0.016	20.620	0.016	0.016	0.000	0.000	0.000
28	A	35	LEU	0	0.039	0.004	21.117	0.011	0.011	0.000	0.000	0.000
29	A	36	LYS	1	0.922	0.975	20.246	0.063	0.063	0.000	0.000	0.000
30	A	37	ASN	0	-0.023	-0.022	24.455	0.017	0.017	0.000	0.000	0.000
31	A	38	TYR	0	0.015	0.012	26.541	0.005	0.005	0.000	0.000	0.000
32	A	39	PHE	0	-0.001	-0.026	24.799	0.003	0.003	0.000	0.000	0.000
33	A	40	ALA	0	-0.013	0.002	28.768	0.006	0.006	0.000	0.000	0.000
34	A	41	GLN	0	-0.037	-0.018	30.591	0.006	0.006	0.000	0.000	0.000
35	A	42	LEU	0	-0.002	0.025	32.038	0.002	0.002	0.000	0.000	0.000
36	A	43	ASN	0	-0.033	-0.010	34.529	0.000	0.000	0.000	0.000	0.000
37	A	44	GLY	0	-0.016	-0.014	35.265	0.002	0.002	0.000	0.000	0.000
38	A	45	GLN	0	-0.014	-0.003	36.595	0.001	0.001	0.000	0.000	0.000
39	A	46	ASP	-1	-0.894	-0.940	35.906	-0.065	-0.065	0.000	0.000	0.000
40	A	47	VAL	0	-0.052	-0.031	30.217	-0.003	-0.003	0.000	0.000	0.000
41	A	48	ASN	0	-0.020	-0.021	33.430	0.001	0.001	0.000	0.000	0.000
42	A	49	ASP	-1	-0.876	-0.931	31.615	-0.108	-0.108	0.000	0.000	0.000
43	A	50	LEU	0	-0.005	-0.006	26.022	-0.008	-0.008	0.000	0.000	0.000
44	A	51	TYR	0	-0.027	-0.017	22.947	-0.019	-0.019	0.000	0.000	0.000
45	A	52	GLU	-1	-0.774	-0.885	25.982	-0.183	-0.183	0.000	0.000	0.000
46	A	53	LEU	0	0.000	0.010	28.107	-0.006	-0.006	0.000	0.000	0.000
47	A	54	VAL	0	0.011	-0.007	21.788	-0.007	-0.007	0.000	0.000	0.000
48	A	55	LEU	0	-0.025	-0.004	22.911	-0.021	-0.021	0.000	0.000	0.000
49	A	56	ALA	0	0.004	0.006	24.506	-0.013	-0.013	0.000	0.000	0.000
50	A	57	GLU	-1	-0.921	-0.963	24.371	-0.159	-0.159	0.000	0.000	0.000
51	A	58	VAL	0	-0.061	-0.014	19.030	-0.016	-0.016	0.000	0.000	0.000
52	A	59	GLU	-1	-0.794	-0.870	21.133	-0.256	-0.256	0.000	0.000	0.000
53	A	60	GLN	0	-0.045	-0.024	23.241	0.009	0.009	0.000	0.000	0.000
54	A	61	PRO	0	0.056	0.026	20.788	0.001	0.001	0.000	0.000	0.000
55	A	62	LEU	0	-0.013	0.008	17.363	-0.012	-0.012	0.000	0.000	0.000
56	A	63	LEU	0	-0.009	-0.029	20.336	-0.002	-0.002	0.000	0.000	0.000
57	A	64	ASP	-1	-0.853	-0.908	23.496	-0.167	-0.167	0.000	0.000	0.000
58	A	65	MET	0	0.019	0.012	18.787	0.004	0.004	0.000	0.000	0.000
59	A	66	VAL	0	-0.013	-0.010	18.605	0.002	0.002	0.000	0.000	0.000
60	A	67	MET	0	-0.026	-0.001	21.071	0.012	0.012	0.000	0.000	0.000
61	A	68	GLN	0	-0.010	-0.007	23.063	0.016	0.016	0.000	0.000	0.000
62	A	69	TYR	0	-0.032	-0.016	17.520	0.006	0.006	0.000	0.000	0.000
63	A	70	THR	0	-0.100	-0.070	21.750	0.007	0.007	0.000	0.000	0.000
64	A	71	ARG	1	0.930	0.966	23.613	0.163	0.163	0.000	0.000	0.000
65	A	72	GLY	0	0.056	0.043	27.067	0.012	0.012	0.000	0.000	0.000
66	A	73	ASN	0	-0.018	-0.018	26.884	-0.002	-0.002	0.000	0.000	0.000
67	A	74	GLN	0	0.107	0.032	26.643	-0.011	-0.011	0.000	0.000	0.000
68	A	75	THR	0	-0.015	-0.011	27.021	-0.012	-0.012	0.000	0.000	0.000
69	A	76	ARG	1	0.963	0.984	20.785	0.222	0.222	0.000	0.000	0.000
70	A	77	ALA	0	0.039	0.031	22.553	-0.023	-0.023	0.000	0.000	0.000
71	A	78	ALA	0	-0.024	-0.020	22.170	-0.025	-0.025	0.000	0.000	0.000
72	A	79	LEU	0	-0.032	-0.022	22.706	-0.016	-0.016	0.000	0.000	0.000
73	A	80	MET	0	-0.024	-0.014	16.976	-0.003	-0.003	0.000	0.000	0.000
74	A	81	MET	0	-0.017	0.003	17.817	-0.034	-0.034	0.000	0.000	0.000
75	A	82	GLY	0	0.028	0.043	19.318	-0.027	-0.027	0.000	0.000	0.000
76	A	83	ILE	0	-0.041	-0.012	20.594	0.022	0.022	0.000	0.000	0.000
77	A	84	ASN	0	0.041	0.009	23.825	0.016	0.016	0.000	0.000	0.000
78	A	85	ARG	1	1.040	1.008	27.449	0.143	0.143	0.000	0.000	0.000
79	A	86	GLY	0	0.013	0.009	29.225	0.005	0.005	0.000	0.000	0.000
80	A	87	THR	0	0.009	-0.004	27.143	0.011	0.011	0.000	0.000	0.000
81	A	88	LEU	0	0.027	0.024	25.077	0.002	0.002	0.000	0.000	0.000
82	A	89	ARG	1	0.909	0.955	28.049	0.132	0.132	0.000	0.000	0.000
83	A	90	LYS	1	0.964	0.971	31.547	0.146	0.146	0.000	0.000	0.000
84	A	91	LYS	1	0.837	0.902	24.928	0.244	0.244	0.000	0.000	0.000
85	A	92	LEU	0	0.051	0.024	27.434	0.004	0.004	0.000	0.000	0.000
86	A	93	LYS	1	0.891	0.948	30.259	0.117	0.117	0.000	0.000	0.000
87	A	94	LYS	1	0.775	0.886	28.903	0.179	0.179	0.000	0.000	0.000
88	A	95	TYR	0	0.036	-0.011	27.105	0.007	0.007	0.000	0.000	0.000
89	A	96	GLY	0	-0.034	-0.012	31.749	0.004	0.004	0.000	0.000	0.000
90	A	97	MET	0	-0.024	0.000	26.952	0.000	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.011	-0.010	31.819	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)